ID: ALA4068653

Max Phase: Preclinical

Molecular Formula: C26H21NO3

Molecular Weight: 395.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccc(OC(=O)c2cccnc2)cc1

Standard InChI:  InChI=1S/C26H21NO3/c28-25-21(16-19-6-2-1-3-7-19)8-4-9-22(25)17-20-11-13-24(14-12-20)30-26(29)23-10-5-15-27-18-23/h1-3,5-7,10-18H,4,8-9H2/b21-16+,22-17+

Standard InChI Key:  ARSZAKKSEHQHPF-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: 395.46

Molecular Weight (Monoisotopic): 395.1521

AlogP: 5.52

#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: 6.04

CX LogD: 6.04

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -0.50

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