ID: ALA1628112

Max Phase: Preclinical

Molecular Formula: C28H39NO4

Molecular Weight: 453.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCN(C)C(=O)CC1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12

Standard InChI:  InChI=1S/C28H39NO4/c1-4-5-14-29(3)24(31)17-19-15-18-16-20(30)6-7-21(18)22-8-11-27(2)23(26(19)22)9-12-28(27)13-10-25(32)33-28/h6-7,16,19,22-23,26,30H,4-5,8-15,17H2,1-3H3/t19?,22-,23+,26-,27+,28-/m1/s1

Standard InChI Key:  KCYXOHLUFZGKFL-FHXXLYJASA-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: 453.62

Molecular Weight (Monoisotopic): 453.2879

AlogP: 5.20

#Rotatable Bonds: 5

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: 1.36

References

1. Bellavance E, Luu-The V, Poirier D..  (2009)  Potent and selective steroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 7, an enzyme that catalyzes the reduction of the key hormones estrone and dihydrotestosterone.,  52  (23): [PMID:19772289] [10.1021/jm900921c]

Source

Source(1):

• Scientific Literature