ID: ALA4576519

Max Phase: Preclinical

Molecular Formula: C35H41ClN6O3

Molecular Weight: 629.21

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2cc(Cl)c3cn[nH]c3c2)cc1

Standard InChI:  InChI=1S/C35H41ClN6O3/c1-20(2)39-34(44)26-12-13-28(21(3)14-26)24-8-4-22(5-9-24)15-32(41-33(43)25-10-6-23(18-37)7-11-25)35(45)40-27-16-30(36)29-19-38-42-31(29)17-27/h4-5,8-9,12-14,16-17,19-20,23,25,32H,6-7,10-11,15,18,37H2,1-3H3,(H,38,42)(H,39,44)(H,40,45)(H,41,43)/t23-,25-,32-/m0/s1

Standard InChI Key:  ORMQTCXHSFQLQX-OZVHGCLQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 629.21

Molecular Weight (Monoisotopic): 628.2929

AlogP: 5.76

#Rotatable Bonds: 10

Polar Surface Area: 142.00

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.58

CX Basic pKa: 10.20

CX LogP: 5.04

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -1.33

References

1. Steinmetzer T, Pilgram O, Wenzel BM, Wiedemeyer SJA..  (2020)  Fibrinolysis Inhibitors: Potential Drugs for the Treatment and Prevention of Bleeding.,  63  (4): [PMID:31658420] [10.1021/acs.jmedchem.9b01060]

Source

Source(1):

• Scientific Literature