(5R,8S,9S,10S,13S)-4,4,10,13-tetramethyl-3-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthrene-2-carbonitrile

ID: ALA4787843

Chembl Id: CHEMBL4787843

PubChem CID: 162670214

Max Phase: Preclinical

Molecular Formula: C22H31NO

Molecular Weight: 325.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)C(C#N)=C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC[C@@H]12

Standard InChI:  InChI=1S/C22H31NO/c1-20(2)18-8-7-15-16-6-5-10-21(16,3)11-9-17(15)22(18,4)12-14(13-23)19(20)24/h12,15-18H,5-11H2,1-4H3/t15-,16-,17-,18-,21-,22+/m0/s1

Standard InChI Key:  XZVXQIBHMFEQPK-KIHPVRBWSA-N

Alternative Forms

1. Parent:

   

   ALA4787843

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 325.50

Molecular Weight (Monoisotopic): 325.2406

AlogP: 5.29

#Rotatable Bonds: ┄

Polar Surface Area: 40.86

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: 2.03

References

1. Iyer, Malliga R., Wood, Casey M., Kunos, George.  (2020)  Recent progress in the discovery of ghrelin O-acyltransferase (GOAT) inhibitors,  11  (10): [PMID:33479618] [10.1039/d0md00210k]

Source

Source(1):

• Scientific Literature