ID: ALA3356605

Max Phase: Preclinical

Molecular Formula: C31H43N9O6S

Molecular Weight: 669.81

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1

Standard InChI:  InChI=1S/C31H43N9O6S/c1-17(2)13-23(27(44)38-22(9-6-10-35-31(32)33)26(43)30-34-11-12-47-30)39-28(45)24(40-29(46)25(16-41)37-18(3)42)14-19-15-36-21-8-5-4-7-20(19)21/h4-5,7-8,11-12,15,17,22-25,36,41H,6,9-10,13-14,16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45)(H,40,46)(H4,32,33,35)/t22-,23-,24-,25-/m0/s1

Standard InChI Key:  PHPJWSFXNNRMES-QORCZRPOSA-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: 669.81

Molecular Weight (Monoisotopic): 669.3057

AlogP: 0.31

#Rotatable Bonds: 18

Polar Surface Area: 244.28

Molecular Species: BASE

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.57

CX Basic pKa: 11.92

CX LogP: -1.23

CX LogD: -2.93

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.04

Np Likeness Score: -0.03

References

1. Han Z, Harris PK, Jones DE, Chugani R, Kim T, Agarwal M, Shen W, Wildman SA, Janetka JW..  (2014)  Inhibitors of HGFA, Matriptase, and Hepsin Serine Proteases: A Nonkinase Strategy to Block Cell Signaling in Cancer.,  5  (11): [PMID:25408834] [10.1021/ml500254r]

Source

Source(1):

• Scientific Literature