ID: ALA2296905

Max Phase: Preclinical

Molecular Formula: C30H30Cl2N2O4

Molecular Weight: 553.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(OCCCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)c(-c3ccccc3)c(=O)oc2c1

Standard InChI:  InChI=1S/C30H30Cl2N2O4/c1-36-24-10-11-25-27(19-24)38-30(35)28(21-6-3-2-4-7-21)29(25)37-17-5-12-33-13-15-34(16-14-33)20-22-8-9-23(31)18-26(22)32/h2-4,6-11,18-19H,5,12-17,20H2,1H3

Standard InChI Key:  BHVXNFFKZADHCS-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: 553.49

Molecular Weight (Monoisotopic): 552.1583

AlogP: 6.36

#Rotatable Bonds: 9

Polar Surface Area: 55.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.86

CX LogP: 5.51

CX LogD: 4.92

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.18

Np Likeness Score: -0.73

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