ID: ALA4079467

Max Phase: Preclinical

Molecular Formula: C27H23NO4

Molecular Weight: 425.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC(=O)c4cccnc4)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C27H23NO4/c1-31-24-11-7-19(8-12-24)16-21-4-2-5-22(26(21)29)17-20-9-13-25(14-10-20)32-27(30)23-6-3-15-28-18-23/h3,6-18H,2,4-5H2,1H3/b21-16+,22-17+

Standard InChI Key:  YQTPRXLZILRBPV-LPFJTETCSA-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: 425.48

Molecular Weight (Monoisotopic): 425.1627

AlogP: 5.53

#Rotatable Bonds: 5

Polar Surface Area: 65.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.21

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -0.46

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