ID: ALA2282497

Max Phase: Preclinical

Molecular Formula: C32H36N2O4

Molecular Weight: 512.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)c1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(N(CC)CC)cc3)c(O)cc2O)cc1

Standard InChI:  InChI=1S/C32H36N2O4/c1-5-33(6-2)25-15-9-23(10-16-25)13-19-29(35)27-21-28(32(38)22-31(27)37)30(36)20-14-24-11-17-26(18-12-24)34(7-3)8-4/h9-22,37-38H,5-8H2,1-4H3/b19-13+,20-14+

Standard InChI Key:  AWNUSASLTFVHSH-IWGRKNQJSA-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: 512.65

Molecular Weight (Monoisotopic): 512.2675

AlogP: 6.58

#Rotatable Bonds: 12

Polar Surface Area: 81.08

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.49

CX Basic pKa: 5.93

CX LogP: 7.24

CX LogD: 5.62

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -0.08

References

1. Husain A, Ahmad A, Mkhalid IAI, Mishra R, Rashid M.  (2013)  Synthesis and antimicrobial activity of bischalcone derivatives,  22  (4): [10.1007/s00044-012-0137-4]

Source

Source(1):

• Scientific Literature