(S)-3-(3-(aminomethyl)phenyl)-N-(4-carbamimidoylbenzyl)-2-((R)-3-(naphthalen-2-yl)-2-(phenylmethylsulfonamido)propanamido)propanamide

ID: ALA4524734

PubChem CID: 24984725

Max Phase: Preclinical

Molecular Formula: C38H40N6O4S

Molecular Weight: 676.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NS(=O)(=O)Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C38H40N6O4S/c39-23-30-10-6-9-28(19-30)21-34(37(45)42-24-26-13-17-32(18-14-26)36(40)41)43-38(46)35(44-49(47,48)25-27-7-2-1-3-8-27)22-29-15-16-31-11-4-5-12-33(31)20-29/h1-20,34-35,44H,21-25,39H2,(H3,40,41)(H,42,45)(H,43,46)/t34-,35+/m0/s1

Standard InChI Key:  XGUFEENWPFGFKD-OIDHKYIRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4524734

   BnSO2-D-2Nal-Phe(3-MeNH2)-NHBn(4-amidino)

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

Calculated Properties

Molecular Weight: 676.84

Molecular Weight (Monoisotopic): 676.2832

AlogP: 3.66

#Rotatable Bonds: 15

Polar Surface Area: 180.26

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.87

CX Basic pKa: 11.42

CX LogP: 3.17

CX LogD: -0.12

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.07

Np Likeness Score: -0.56

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