ID: ALA4089769

Max Phase: Preclinical

Molecular Formula: C27H23NO3

Molecular Weight: 409.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/C=C2\CCC/C(=C\c3ccc(OC(=O)c4cccnc4)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C27H23NO3/c1-19-7-9-20(10-8-19)16-22-4-2-5-23(26(22)29)17-21-11-13-25(14-12-21)31-27(30)24-6-3-15-28-18-24/h3,6-18H,2,4-5H2,1H3/b22-16+,23-17+

Standard InChI Key:  YOZKPCCGAIJGGG-LKNRODPVSA-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: 409.49

Molecular Weight (Monoisotopic): 409.1678

AlogP: 5.83

#Rotatable Bonds: 4

Polar Surface Area: 56.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.21

CX LogP: 6.55

CX LogD: 6.55

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: -0.59

References

1. Panda AK, Das U, Umemura N, Sakagami H, Kawase M, Balzarini J, De Clercq E, Dimmock SG, Roayapalley PK, Dimmock JR..  (2017)  6-Benzylidene-2-[4-(pyridin-3-ylcarboxy)benzylidene]cyclohexanones: A novel cluster of tumour-selective cytotoxins.,  27  (7): [PMID:28238612] [10.1016/j.bmcl.2017.02.016]

Source

Source(1):

• Scientific Literature