ID: ALA2296910

Max Phase: Preclinical

Molecular Formula: C29H31N3O4

Molecular Weight: 485.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(OCCCN3CCN(Cc4cccnc4)CC3)c(-c3ccccc3)c(=O)oc2c1

Standard InChI:  InChI=1S/C29H31N3O4/c1-34-24-10-11-25-26(19-24)36-29(33)27(23-8-3-2-4-9-23)28(25)35-18-6-13-31-14-16-32(17-15-31)21-22-7-5-12-30-20-22/h2-5,7-12,19-20H,6,13-18,21H2,1H3

Standard InChI Key:  RSGAPKRJXCNGEP-UHFFFAOYSA-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: 485.58

Molecular Weight (Monoisotopic): 485.2315

AlogP: 4.45

#Rotatable Bonds: 9

Polar Surface Area: 68.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.90

CX LogP: 3.09

CX LogD: 2.46

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -0.61

References

1. Mandala D, Valeru A, Pochampalli J, Vankadari SR, Tigulla P, Gatla R, Thampu R.  (2013)  Synthesis, antimicrobial activity, and molecular modeling of novel 4-(3-(4-benzylpiperazin-1-yl)propoxy)-7-methoxy-3-substituted phenyl-2H-chromen-2-one,  22  (11): [10.1007/s00044-013-0543-2]

Source

Source(1):

• Scientific Literature