ID: ALA4562796

Max Phase: Preclinical

Molecular Formula: C34H39N9O4S

Molecular Weight: 669.81

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C34H39N9O4S/c35-32(36)39-17-7-14-26(29(44)31-42-25-13-5-6-16-28(25)48-31)41-30(45)27(15-8-18-40-33(37)38)43-34(46)47-19-24-22-11-3-1-9-20(22)21-10-2-4-12-23(21)24/h1-6,9-13,16,24,26-27H,7-8,14-15,17-19H2,(H,41,45)(H,43,46)(H4,35,36,39)(H4,37,38,40)/t26-,27-/m0/s1

Standard InChI Key:  SKCJIIRKAVOSJL-SVBPBHIXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 669.81

Molecular Weight (Monoisotopic): 669.2846

AlogP: 3.40

#Rotatable Bonds: 15

Polar Surface Area: 221.19

Molecular Species: BASE

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.32

CX Basic pKa: 12.03

CX LogP: 2.45

CX LogD: -1.86

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.04

Np Likeness Score: -0.46

References

1. Damalanka VC, Han Z, Karmakar P, O'Donoghue AJ, La Greca F, Kim T, Pant SM, Helander J, Klefström J, Craik CS, Janetka JW..  (2019)  Discovery of Selective Matriptase and Hepsin Serine Protease Inhibitors: Useful Chemical Tools for Cancer Cell Biology.,  62  (2): [PMID:30571119] [10.1021/acs.jmedchem.8b01536]

Source

Source(1):

• Scientific Literature