ID: ALA2296908

Max Phase: Preclinical

Molecular Formula: C33H38N2O5

Molecular Weight: 542.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOc1ccc(CN2CCN(CCCOc3c(-c4ccccc4)c(=O)oc4cc(OC)ccc34)CC2)cc1

Standard InChI:  InChI=1S/C33H38N2O5/c1-3-21-38-27-12-10-25(11-13-27)24-35-19-17-34(18-20-35)16-7-22-39-32-29-15-14-28(37-2)23-30(29)40-33(36)31(32)26-8-5-4-6-9-26/h4-6,8-15,23H,3,7,16-22,24H2,1-2H3

Standard InChI Key:  LWSNVLCQDVTLTC-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: 542.68

Molecular Weight (Monoisotopic): 542.2781

AlogP: 5.84

#Rotatable Bonds: 12

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: 5.02

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.16

Np Likeness Score: -0.49

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