ID: ALA4520324

Max Phase: Preclinical

Molecular Formula: C28H33N5O5S

Molecular Weight: 551.67

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C28H33N5O5S/c29-26(30)23-14-11-21(12-15-23)17-31-27(35)24(16-13-20-7-3-1-4-8-20)32-28(36)25(18-34)33-39(37,38)19-22-9-5-2-6-10-22/h1-12,14-15,24-25,33-34H,13,16-19H2,(H3,29,30)(H,31,35)(H,32,36)/t24-,25+/m0/s1

Standard InChI Key:  BKTRHCGXWUYGAQ-LOSJGSFVSA-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: 551.67

Molecular Weight (Monoisotopic): 551.2202

AlogP: 1.18

#Rotatable Bonds: 14

Polar Surface Area: 174.47

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.43

CX Basic pKa: 11.39

CX LogP: 0.91

CX LogD: -0.11

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.13

Np Likeness Score: -0.47

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