ID: ALA3356600

Max Phase: Preclinical

Molecular Formula: C34H50N10O5S

Molecular Weight: 710.91

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C34H50N10O5S/c1-20(2)17-27(31(48)42-25(12-8-14-39-34(36)37)29(46)33-38-15-16-50-33)44-30(47)26(11-6-7-13-35)43-32(49)28(41-21(3)45)18-22-19-40-24-10-5-4-9-23(22)24/h4-5,9-10,15-16,19-20,25-28,40H,6-8,11-14,17-18,35H2,1-3H3,(H,41,45)(H,42,48)(H,43,49)(H,44,47)(H4,36,37,39)/t25-,26-,27-,28-/m0/s1

Standard InChI Key:  UNOVDKDICJRWRT-LJWNLINESA-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: 710.91

Molecular Weight (Monoisotopic): 710.3686

AlogP: 1.45

#Rotatable Bonds: 21

Polar Surface Area: 250.07

Molecular Species: BASE

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.76

CX Basic pKa: 11.52

CX LogP: -0.14

CX LogD: -4.62

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.03

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