ID: ALA2089167

Max Phase: Preclinical

Molecular Formula: C23H31N7O4

Molecular Weight: 469.55

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](Cc1cnc[nH]1)C(=O)NO

Standard InChI:  InChI=1S/C23H31N7O4/c1-13(2)7-19(22(32)29-20(23(33)30-34)9-15-11-25-12-27-15)28-21(31)17(24)8-14-10-26-18-6-4-3-5-16(14)18/h3-6,10-13,17,19-20,26,34H,7-9,24H2,1-2H3,(H,25,27)(H,28,31)(H,29,32)(H,30,33)/t17-,19-,20-/m0/s1

Standard InChI Key:  UOKONXVVADNCNQ-IHPCNDPISA-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: 469.55

Molecular Weight (Monoisotopic): 469.2438

AlogP: 0.52

#Rotatable Bonds: 11

Polar Surface Area: 178.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.72

CX Basic pKa: 7.62

CX LogP: -0.48

CX LogD: -0.75

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.16

Np Likeness Score: 0.02

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