ID: ALA2089161

Max Phase: Preclinical

Molecular Formula: C23H31N7O3

Molecular Weight: 453.55

Molecule Type: Protein

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(N)=O

Standard InChI:  InChI=1S/C23H31N7O3/c1-13(2)7-20(23(33)29-19(21(25)31)9-15-11-26-12-28-15)30-22(32)17(24)8-14-10-27-18-6-4-3-5-16(14)18/h3-6,10-13,17,19-20,27H,7-9,24H2,1-2H3,(H2,25,31)(H,26,28)(H,29,33)(H,30,32)/t17-,19-,20-/m0/s1

Standard InChI Key:  SEOJXUBBJSRPDC-IHPCNDPISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 453.55

Molecular Weight (Monoisotopic): 453.2488

AlogP: 0.50

#Rotatable Bonds: 11

Polar Surface Area: 171.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.12

CX Basic pKa: 7.66

CX LogP: -0.22

CX LogD: -0.73

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -0.08

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