ID: ALA2296907

Max Phase: Preclinical

Molecular Formula: C31H34N2O5

Molecular Weight: 514.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CN2CCN(CCCOc3c(-c4ccccc4)c(=O)oc4cc(OC)ccc34)CC2)cc1

Standard InChI:  InChI=1S/C31H34N2O5/c1-35-25-11-9-23(10-12-25)22-33-18-16-32(17-19-33)15-6-20-37-30-27-14-13-26(36-2)21-28(27)38-31(34)29(30)24-7-4-3-5-8-24/h3-5,7-14,21H,6,15-20,22H2,1-2H3

Standard InChI Key:  UUMVOINJJFVQJD-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: 514.62

Molecular Weight (Monoisotopic): 514.2468

AlogP: 5.06

#Rotatable Bonds: 10

Polar Surface Area: 64.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.06

CX LogP: 4.15

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -0.41

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