ID: ALA4094168

Max Phase: Preclinical

Molecular Formula: C38H47N7O4S

Molecular Weight: 697.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(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/c1-38(2,3)33(35(49)43-28(18-12-24-41-37(39)40)32(47)36-44-27-17-10-11-19-30(27)50-36)45-34(48)29(22-20-25-13-6-4-7-14-25)42-31(46)23-21-26-15-8-5-9-16-26/h4-11,13-17,19,28-29,33H,12,18,20-24H2,1-3H3,(H,42,46)(H,43,49)(H,45,48)(H4,39,40,41)/t28-,29-,33+/m0/s1

Standard InChI Key:  CXBQBFUOLVFLIH-XNMCCTNNSA-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: 17

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: 11.92

CX Basic pKa: 11.58

CX LogP: 4.75

CX LogD: 2.76

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.04

Np Likeness Score: -0.13

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