ID: ALA2419745

Max Phase: Preclinical

Molecular Formula: C28H31N5O4S

Molecular Weight: 533.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1

Standard InChI:  InChI=1S/C28H31N5O4S/c29-26(30)22-14-13-20(38-22)16-32-27(36)21-12-7-15-33(21)28(37)25(31-17-23(34)35)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,21,24-25,31H,7,12,15-17H2,(H3,29,30)(H,32,36)(H,34,35)/t21-,25-/m0/s1

Standard InChI Key:  BIHPYGVYKSQDLA-OFVILXPXSA-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: 533.65

Molecular Weight (Monoisotopic): 533.2097

AlogP: 2.51

#Rotatable Bonds: 11

Polar Surface Area: 148.61

Molecular Species: ZWITTERION

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.81

CX Basic pKa: 9.21

CX LogP: 0.53

CX LogD: 0.34

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.65

References

1. Park HD, Lee SH, Kim TH, Lee SH, Cho KH, Kim A..  (2013)  Antithrombotic effects of LB30870, a potent, orally active, selective and direct thrombin inhibitor, and pharmacokinetics of its prodrug.,  23  (17): [PMID:23899618] [10.1016/j.bmcl.2013.07.008]

Source

Source(1):

• Scientific Literature