ID: ALA4091809

Max Phase: Preclinical

Molecular Formula: C36H43N7O5S

Molecular Weight: 685.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C36H43N7O5S/c1-22(2)31(34(48)41-27(12-8-20-39-36(37)38)32(46)35-42-26-11-6-7-13-29(26)49-35)43-33(47)28(21-24-14-17-25(44)18-15-24)40-30(45)19-16-23-9-4-3-5-10-23/h3-7,9-11,13-15,17-18,22,27-28,31,44H,8,12,16,19-21H2,1-2H3,(H,40,45)(H,41,48)(H,43,47)(H4,37,38,39)/t27-,28-,31-/m0/s1

Standard InChI Key:  YAOYVLVWHMJTDO-QYDYLWNGSA-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: 685.85

Molecular Weight (Monoisotopic): 685.3046

AlogP: 3.43

#Rotatable Bonds: 17

Polar Surface Area: 199.39

Molecular Species: BASE

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 11.59

CX LogP: 3.59

CX LogD: 1.91

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.04

Np Likeness Score: -0.28

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