EcoDrugPlus


Synonyms	Tirilazad U 74006 U-74006
Status
Molecule Category	Free-form
ATC	N07XX01
UNII	YD064E883I
EPA CompTox	DTXSID30869521

Synonyms

Tirilazad

U 74006

U-74006

Status

Molecule Category

Free-form

ATC

N07XX01

UNII

YD064E883I

EPA CompTox

DTXSID30869521


InChI Key	RBKASMJPSJDQKY-RBFSKHHSSA-N
Smiles	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChI	InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1

InChI Key

RBKASMJPSJDQKY-RBFSKHHSSA-N

Smiles

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1

InChI

InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1

Property Name	Value
Molecular Formula	C38H52N6O2
Molecular Weight	624.87
AlogP	5.46
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	72.88
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C38H52N6O2

Molecular Weight

624.87

AlogP

5.46

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

72.88

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	110101-66-1
ChEBI	135853
ChEMBL	CHEMBL1630578
DrugBank	DB13050
DrugCentral	4063
FDA SRS	YD064E883I
PubChem	104903
SureChEMBL	SCHEMBL483318
ZINC	ZINC000043133316

Resources

Reference

CAS NUMBER

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

TIRILAZAD

Structure

Physicochemical Descriptors

Cross References