ID: ALA4087346

Max Phase: Preclinical

Molecular Formula: C26H20N2O5

Molecular Weight: 440.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/c2ccc(OC(=O)c3cccnc3)cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C26H20N2O5/c29-25-20(15-18-6-10-23(11-7-18)28(31)32)3-1-4-21(25)16-19-8-12-24(13-9-19)33-26(30)22-5-2-14-27-17-22/h2,5-17H,1,3-4H2/b20-15+,21-16+

Standard InChI Key:  QLJWVTAZMSFVTG-YJKAXRSRSA-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: 440.46

Molecular Weight (Monoisotopic): 440.1372

AlogP: 5.43

#Rotatable Bonds: 5

Polar Surface Area: 99.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.21

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.17

Np Likeness Score: -0.78

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