ID: ALA1258871

Max Phase: Preclinical

Molecular Formula: C20H27N3O3

Molecular Weight: 357.45

Molecule Type: Small molecule

Representations

Synonyms (1): BN-82002
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(N(C)C)cc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1C

Standard InChI:  InChI=1S/C20H27N3O3/c1-15-17(12-19(21(2)3)13-20(15)26-5)14-22(4)11-10-16-6-8-18(9-7-16)23(24)25/h6-9,12-13H,10-11,14H2,1-5H3

Standard InChI Key:  MZNBQHLIRSXJIX-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: 357.45

Molecular Weight (Monoisotopic): 357.2052

AlogP: 3.65

#Rotatable Bonds: 8

Polar Surface Area: 58.85

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.07

CX LogP: 4.33

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.05

References

1. Contour-Galcéra MO, Lavergne O, Brezak MC, Ducommun B, Prévost G..  (2004)  Synthesis of small molecule CDC25 phosphatases inhibitors.,  14  (23): [PMID:15501045] [10.1016/j.bmcl.2004.09.041]

2. Valente S, Bana E, Viry E, Bagrel D, Kirsch G..  (2010)  Synthesis and biological evaluation of novel coumarin-based inhibitors of Cdc25 phosphatases.,  20  (19): [PMID:20800482] [10.1016/j.bmcl.2010.07.130]

Source

Source(1):

• Scientific Literature