ID: ALA3233749

Max Phase: Preclinical

Molecular Formula: C21H16BrNO3

Molecular Weight: 410.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2[nH]oc(=O)c2Cc2c(O)ccc3cc(Br)ccc23)cc1

Standard InChI:  InChI=1S/C21H16BrNO3/c1-12-2-4-13(5-3-12)20-18(21(25)26-23-20)11-17-16-8-7-15(22)10-14(16)6-9-19(17)24/h2-10,23-24H,11H2,1H3

Standard InChI Key:  AHRGKRKGUDCDSB-UHFFFAOYSA-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: 410.27

Molecular Weight (Monoisotopic): 409.0314

AlogP: 5.16

#Rotatable Bonds: 3

Polar Surface Area: 66.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.28

CX Basic pKa:

CX LogP: 5.16

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: 0.06

References

1. Mahajan SS, Scian M, Sripathy S, Posakony J, Lao U, Loe TK, Leko V, Thalhofer A, Schuler AD, Bedalov A, Simon JA..  (2014)  Development of pyrazolone and isoxazol-5-one cambinol analogues as sirtuin inhibitors.,  57  (8): [PMID:24697269] [10.1021/jm4018064]

Source

Source(1):

• Scientific Literature