ID: ALA2296909

Max Phase: Preclinical

Molecular Formula: C28H31N3O4

Molecular Weight: 473.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(OCCCN3CCN(Cc4ccc[nH]4)CC3)c(-c3ccccc3)c(=O)oc2c1

Standard InChI:  InChI=1S/C28H31N3O4/c1-33-23-10-11-24-25(19-23)35-28(32)26(21-7-3-2-4-8-21)27(24)34-18-6-13-30-14-16-31(17-15-30)20-22-9-5-12-29-22/h2-5,7-12,19,29H,6,13-18,20H2,1H3

Standard InChI Key:  VODKYKFRGQMXRQ-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: 473.57

Molecular Weight (Monoisotopic): 473.2315

AlogP: 4.38

#Rotatable Bonds: 9

Polar Surface Area: 70.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.00

CX LogP: 3.30

CX LogD: 2.61

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.40

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