ID: ALA4101897

Max Phase: Preclinical

Molecular Formula: C36H43N7O4S

Molecular Weight: 669.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[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/C36H43N7O4S/c1-2-26(33(46)42-28(17-11-23-39-36(37)38)32(45)35-43-27-16-9-10-18-30(27)48-35)41-34(47)29(21-19-24-12-5-3-6-13-24)40-31(44)22-20-25-14-7-4-8-15-25/h3-10,12-16,18,26,28-29H,2,11,17,19-23H2,1H3,(H,40,44)(H,41,47)(H,42,46)(H4,37,38,39)/t26-,28-,29-/m0/s1

Standard InChI Key:  OIRIOGBZIHSZJL-ZXRKZBAXSA-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: 669.85

Molecular Weight (Monoisotopic): 669.3097

AlogP: 3.87

#Rotatable Bonds: 18

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: 11.90

CX Basic pKa: 11.59

CX LogP: 3.99

CX LogD: 2.02

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.04

Np Likeness Score: -0.38

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