ID: ALA3354683

Max Phase: Preclinical

Molecular Formula: C36H41N9O5S2

Molecular Weight: 743.92

Molecule Type: Protein

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C36H41N9O5S2/c37-24(17-21-18-41-25-7-2-1-6-23(21)25)32(48)44-29(19-51)34(50)43-28(16-20-11-13-22(46)14-12-20)33(49)42-27(9-5-15-40-36(38)39)31(47)35-45-26-8-3-4-10-30(26)52-35/h1-4,6-8,10-14,18,24,27-29,41,46,51H,5,9,15-17,19,37H2,(H,42,49)(H,43,50)(H,44,48)(H4,38,39,40)/t24-,27-,28-,29-/m0/s1

Standard InChI Key:  PPZMTPFBZSVVTC-JSRHHAARSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 743.92

Molecular Weight (Monoisotopic): 743.2672

AlogP: 2.13

#Rotatable Bonds: 17

Polar Surface Area: 241.20

Molecular Species: BASE

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.37

CX Basic pKa: 11.60

CX LogP: 2.18

CX LogD: 0.17

Aromatic Rings: 5

Heavy Atoms: 52

QED Weighted: 0.02

Np Likeness Score: -0.12

References

1. Duchêne D, Colombo E, Désilets A, Boudreault PL, Leduc R, Marsault E, Najmanovich R..  (2014)  Analysis of subpocket selectivity and identification of potent selective inhibitors for matriptase and matriptase-2.,  57  (23): [PMID:25387268] [10.1021/jm5015633]

Source

Source(1):

• Scientific Literature