ID: ALA569918

Max Phase: Preclinical

Molecular Formula: C27H46N12O4

Molecular Weight: 602.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C

Standard InChI:  InChI=1S/C27H46N12O4/c1-15(2)21(39-24(42)20(37-16(3)40)7-5-13-35-27(32)33)25(43)38-19(6-4-12-34-26(30)31)23(41)36-14-17-8-10-18(11-9-17)22(28)29/h8-11,15,19-21H,4-7,12-14H2,1-3H3,(H3,28,29)(H,36,41)(H,37,40)(H,38,43)(H,39,42)(H4,30,31,34)(H4,32,33,35)/t19-,20-,21-/m0/s1

Standard InChI Key:  UXEFAKYOWKPLSZ-ACRUOGEOSA-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: 602.75

Molecular Weight (Monoisotopic): 602.3765

AlogP: -1.76

#Rotatable Bonds: 18

Polar Surface Area: 290.07

Molecular Species: BASE

HBA: 7

HBD: 12

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.04

CX Basic pKa: 12.03

CX LogP: -3.35

CX LogD: -9.93

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.05

Np Likeness Score: -0.09

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