ID: ALA4080327

Max Phase: Preclinical

Molecular Formula: C38H47N7O4S

Molecular Weight: 697.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C38H47N7O4S/c1-3-25(2)33(36(49)43-29(18-12-24-41-38(39)40)34(47)37-44-28-17-10-11-19-31(28)50-37)45-35(48)30(22-20-26-13-6-4-7-14-26)42-32(46)23-21-27-15-8-5-9-16-27/h4-11,13-17,19,25,29-30,33H,3,12,18,20-24H2,1-2H3,(H,42,46)(H,43,49)(H,45,48)(H4,39,40,41)/t25-,29-,30-,33+/m0/s1

Standard InChI Key:  PCXWJDDQHZSZOQ-PTCVRNIWSA-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: 697.91

Molecular Weight (Monoisotopic): 697.3410

AlogP: 4.51

#Rotatable Bonds: 19

Polar Surface Area: 179.16

Molecular Species: BASE

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.94

CX Basic pKa: 11.60

CX LogP: 4.82

CX LogD: 2.83

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.04

Np Likeness Score: -0.32

References

1. St-Georges C, Désilets A, Béliveau F, Ghinet M, Dion SP, Colombo É, Boudreault PL, Najmanovich RJ, Leduc R, Marsault É..  (2017)  Modulating the selectivity of matriptase-2 inhibitors with unnatural amino acids.,  129  [PMID:28219045] [10.1016/j.ejmech.2017.02.006]

Source

Source(1):

• Scientific Literature