ID: ALA569280

Max Phase: Preclinical

Molecular Formula: C30H53N13O4

Molecular Weight: 659.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCNC(=N)N

Standard InChI:  InChI=1S/C30H53N13O4/c1-19(2)24(27(47)42-21(12-8-16-39-29(33)34)25(45)37-14-6-7-15-38-28(31)32)43-26(46)22(13-9-17-40-30(35)36)41-23(44)18-20-10-4-3-5-11-20/h3-5,10-11,19,21-22,24H,6-9,12-18H2,1-2H3,(H,37,45)(H,41,44)(H,42,47)(H,43,46)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40)/t21-,22-,24-/m0/s1

Standard InChI Key:  ACPMDCNBPZRQGO-FIXSFTCYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 659.84

Molecular Weight (Monoisotopic): 659.4343

AlogP: -1.75

#Rotatable Bonds: 22

Polar Surface Area: 302.10

Molecular Species: BASE

HBA: 7

HBD: 13

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.09

CX Basic pKa: 11.83

CX LogP: -2.76

CX LogD: -9.30

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.04

Np Likeness Score: -0.10

References

1. Becker GL, Sielaff F, Than ME, Lindberg I, Routhier S, Day R, Lu Y, Garten W, Steinmetzer T..  (2010)  Potent inhibitors of furin and furin-like proprotein convertases containing decarboxylated P1 arginine mimetics.,  53  (3): [PMID:20038105] [10.1021/jm9012455]

Source

Source(1):

• Scientific Literature