ID: ALA458178

Max Phase: Preclinical

Molecular Formula: C22H24O8

Molecular Weight: 416.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C)c(C(=O)O[C@H]2CC3=C(COC(/C=C/CO)=C3)C(=O)[C@@]2(C)O)c(O)c1

Standard InChI:  InChI=1S/C22H24O8/c1-12-7-15(28-3)10-17(24)19(12)21(26)30-18-9-13-8-14(5-4-6-23)29-11-16(13)20(25)22(18,2)27/h4-5,7-8,10,18,23-24,27H,6,9,11H2,1-3H3/b5-4+/t18-,22-/m0/s1

Standard InChI Key:  BZFOKKQJMFIXDI-NQQCORKOSA-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: 416.43

Molecular Weight (Monoisotopic): 416.1471

AlogP: 1.72

#Rotatable Bonds: 5

Polar Surface Area: 122.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.76

CX Basic pKa:

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: 2.21

References

1. Kimura T, Nishida M, Kuramochi K, Sugawara F, Yoshida H, Mizushina Y..  (2008)  Novel azaphilones, kasanosins A and B, which are specific inhibitors of eukaryotic DNA polymerases beta and lambda from Talaromyces sp.,  16  (8): [PMID:18308572] [10.1016/j.bmc.2008.02.037]

Source

Source(1):

• Scientific Literature