ID: ALA2089168

Max Phase: Preclinical

Molecular Formula: C26H33N5O5

Molecular Weight: 495.58

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](Cc1ccc(O)cc1)C(=O)NO

Standard InChI:  InChI=1S/C26H33N5O5/c1-15(2)11-22(25(34)30-23(26(35)31-36)12-16-7-9-18(32)10-8-16)29-24(33)20(27)13-17-14-28-21-6-4-3-5-19(17)21/h3-10,14-15,20,22-23,28,32,36H,11-13,27H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)/t20-,22-,23-/m0/s1

Standard InChI Key:  DZWQLLAUWXWUFB-PMVMPFDFSA-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: 495.58

Molecular Weight (Monoisotopic): 495.2482

AlogP: 1.51

#Rotatable Bonds: 11

Polar Surface Area: 169.57

Molecular Species: BASE

HBA: 6

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.65

CX Basic pKa: 9.58

CX LogP: 1.65

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.16

Np Likeness Score: 0.23

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