ID: ALA2296904

Max Phase: Preclinical

Molecular Formula: C30H31BrN2O4

Molecular Weight: 563.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(OCCCN3CCN(Cc4ccc(Br)cc4)CC3)c(-c3ccccc3)c(=O)oc2c1

Standard InChI:  InChI=1S/C30H31BrN2O4/c1-35-25-12-13-26-27(20-25)37-30(34)28(23-6-3-2-4-7-23)29(26)36-19-5-14-32-15-17-33(18-16-32)21-22-8-10-24(31)11-9-22/h2-4,6-13,20H,5,14-19,21H2,1H3

Standard InChI Key:  UOTAHAZHOMAUIK-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: 563.49

Molecular Weight (Monoisotopic): 562.1467

AlogP: 5.82

#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: 7.97

CX LogP: 5.07

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: -0.51

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