ID: ALA3415436

Max Phase: Preclinical

Molecular Formula: C31H36N2O4

Molecular Weight: 500.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCN1C(=O)O[C@H]2C(=C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)[C@@H]1c1cccc(C(N)=O)c1

Standard InChI:  InChI=1S/C31H36N2O4/c1-3-4-14-33-27(19-6-5-7-20(15-19)29(32)35)25-17-26-24-10-8-18-16-21(34)9-11-22(18)23(24)12-13-31(26,2)28(25)37-30(33)36/h5-7,9,11,15-17,23-24,26-28,34H,3-4,8,10,12-14H2,1-2H3,(H2,32,35)/t23-,24-,26+,27+,28+,31+/m1/s1

Standard InChI Key:  ZBSAJGPHYYXBBU-LUORGDDHSA-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: 500.64

Molecular Weight (Monoisotopic): 500.2675

AlogP: 5.86

#Rotatable Bonds: 5

Polar Surface Area: 92.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.33

CX Basic pKa:

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: 0.60

References

1. Maltais R, Trottier A, Delhomme A, Barbeau X, Lagüe P, Poirier D..  (2015)  Identification of fused 16β,17β-oxazinone-estradiol derivatives as a new family of non-estrogenic 17β-hydroxysteroid dehydrogenase type 1 inhibitors.,  93  [PMID:25728028] [10.1016/j.ejmech.2015.01.059]

Source

Source(1):

• Scientific Literature