ID: ALA3113609

Max Phase: Preclinical

Molecular Formula: C17H16N4O4

Molecular Weight: 340.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C(=O)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C17H16N4O4/c1-25-17(24)14(6-10-7-18-9-20-10)21-16(23)15(22)12-8-19-13-5-3-2-4-11(12)13/h2-5,7-9,14,19H,6H2,1H3,(H,18,20)(H,21,23)/t14-/m1/s1

Standard InChI Key:  JSCKTUHYPQDCDR-CQSZACIVSA-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: 340.34

Molecular Weight (Monoisotopic): 340.1172

AlogP: 0.97

#Rotatable Bonds: 6

Polar Surface Area: 116.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.37

CX Basic pKa: 6.74

CX LogP: 0.43

CX LogD: 0.37

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: -0.33

References

1. Prasher P, Pooja, Singh P..  (2014)  Lead modification: amino acid appended indoles as highly effective 5-LOX inhibitors.,  22  (5): [PMID:24508141] [10.1016/j.bmc.2014.01.027]

Source

Source(1):

• Scientific Literature