ID: ALA1808134

Max Phase: Preclinical

Molecular Formula: C27H22N4O3

Molecular Weight: 450.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@H](Cc1c[nH]c2ccccc12)N/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1

Standard InChI:  InChI=1S/C27H22N4O3/c32-26-22(17-29-24(27(33)34)15-19-16-28-23-14-8-7-13-21(19)23)25(18-9-3-1-4-10-18)30-31(26)20-11-5-2-6-12-20/h1-14,16-17,24,28-29H,15H2,(H,33,34)/b22-17-/t24-/m0/s1

Standard InChI Key:  WWRPQXRYUJKNHL-JFARUEAUSA-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: 450.50

Molecular Weight (Monoisotopic): 450.1692

AlogP: 4.09

#Rotatable Bonds: 7

Polar Surface Area: 97.79

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.94

CX Basic pKa: 0.74

CX LogP: 4.41

CX LogD: 1.22

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.63

References

1. Marković V, Erić S, Stanojković T, Gligorijević N, Aranđelović S, Todorović N, Trifunović S, Manojlović N, Jelić R, Joksović MD..  (2011)  Antiproliferative activity and QSAR studies of a series of new 4-aminomethylidene derivatives of some pyrazol-5-ones.,  21  (15): [PMID:21733686] [10.1016/j.bmcl.2011.06.025]

Source

Source(1):

• Scientific Literature