ID: ALA3356599

Max Phase: Preclinical

Molecular Formula: C26H40N10O6S

Molecular Weight: 620.74

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1

Standard InChI:  InChI=1S/C26H40N10O6S/c1-14(2)9-18(22(40)34-17(5-4-6-31-26(27)28)21(39)25-30-7-8-43-25)35-23(41)19(10-16-11-29-13-32-16)36-24(42)20(12-37)33-15(3)38/h7-8,11,13-14,17-20,37H,4-6,9-10,12H2,1-3H3,(H,29,32)(H,33,38)(H,34,40)(H,35,41)(H,36,42)(H4,27,28,31)/t17-,18-,19-,20-/m0/s1

Standard InChI Key:  QCZLVVCFUACPGA-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: 620.74

Molecular Weight (Monoisotopic): 620.2853

AlogP: -1.45

#Rotatable Bonds: 18

Polar Surface Area: 257.17

Molecular Species: BASE

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.33

CX Basic pKa: 11.35

CX LogP: -3.70

CX LogD: -5.52

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.04

Np Likeness Score: -0.05

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