ID: ALA2089169

Max Phase: Preclinical

Molecular Formula: C23H36N8O4

Molecular Weight: 488.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NO

Standard InChI:  InChI=1S/C23H36N8O4/c1-13(2)10-19(21(33)29-18(22(34)31-35)8-5-9-27-23(25)26)30-20(32)16(24)11-14-12-28-17-7-4-3-6-15(14)17/h3-4,6-7,12-13,16,18-19,28,35H,5,8-11,24H2,1-2H3,(H,29,33)(H,30,32)(H,31,34)(H4,25,26,27)/t16-,18-,19-/m0/s1

Standard InChI Key:  PFASZPZCMQWWJC-WDSOQIARSA-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: 488.59

Molecular Weight (Monoisotopic): 488.2860

AlogP: -0.18

#Rotatable Bonds: 13

Polar Surface Area: 211.24

Molecular Species: BASE

HBA: 6

HBD: 9

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.70

CX Basic pKa: 11.92

CX LogP: -0.78

CX LogD: -2.45

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.06

Np Likeness Score: 0.26

References

1. Villalta-Romero F, Gortat A, Herrera AE, Arguedas R, Quesada J, de Melo RL, Calvete JJ, Montero M, Murillo R, Rucavado A, Gutiérrez JM, Pérez-Payá E..  (2012)  Identification of new snake venom metalloproteinase inhibitors using compound screening and rational Peptide design.,  3  (7): [PMID:24900507] [10.1021/ml300068r]

Source

Source(1):

• Scientific Literature