ID: ALA1767119

Max Phase: Preclinical

Molecular Formula: C36H38ClN5O6

Molecular Weight: 635.72

Molecule Type: Small molecule

Representations

Synonyms (1): CHIR-11509
Synonyms from Alternative Forms(1):

Canonical SMILES:  C#CCNCC(=O)N(CC(=O)N(CC(N)=O)CC(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc2ccccc2c1.Cl

Standard InChI:  InChI=1S/C36H37N5O6.ClH/c1-4-19-38-21-34(44)41(29-14-9-25-7-5-6-8-28(25)20-29)24-35(45)40(22-32(37)42)23-33(43)39-36(26-10-15-30(46-2)16-11-26)27-12-17-31(47-3)18-13-27;/h1,5-18,20,36,38H,19,21-24H2,2-3H3,(H2,37,42)(H,39,43);1H

Standard InChI Key:  WBYPMFMVTFTQCU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 635.72

Molecular Weight (Monoisotopic): 635.2744

AlogP: 2.63

#Rotatable Bonds: 15

Polar Surface Area: 143.30

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.53

CX Basic pKa: 7.05

CX LogP: 1.68

CX LogD: 1.52

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.13

Np Likeness Score: -1.16

References

1. De Souza M, Matthews H, Lee JA, Ranson M, Kelso MJ..  (2011)  Small molecule antagonists of the urokinase (uPA): urokinase receptor (uPAR) interaction with high reported potencies show only weak effects in cell-based competition assays employing the native uPAR ligand.,  19  (8): [PMID:21454081] [10.1016/j.bmc.2011.03.016]

Source

Source(1):

• Scientific Literature