ID: ALA3356598

Max Phase: Preclinical

Molecular Formula: C26H45N9O6S

Molecular Weight: 611.77

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@@H](CO)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/C26H45N9O6S/c1-15(2)13-19(23(40)33-17(8-6-10-31-26(28)29)21(38)25-30-11-12-42-25)35-22(39)18(7-4-5-9-27)34-24(41)20(14-36)32-16(3)37/h11-12,15,17-20,36H,4-10,13-14,27H2,1-3H3,(H,32,37)(H,33,40)(H,34,41)(H,35,39)(H4,28,29,31)/t17-,18-,19-,20-/m0/s1

Standard InChI Key:  AGLYIVQPVAYVMN-MUGJNUQGSA-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: 611.77

Molecular Weight (Monoisotopic): 611.3214

AlogP: -1.28

#Rotatable Bonds: 20

Polar Surface Area: 254.51

Molecular Species: BASE

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.57

CX Basic pKa: 11.41

CX LogP: -3.19

CX LogD: -7.43

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.04

Np Likeness Score: 0.13

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