((8S,9S,13S,14S,17S)-13-methyl-3-(3-((R)-2-methylpyrrolidin-1-yl)propoxy)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl)(pyrrolidin-1-yl)methanone

ID: ALA4579337

Chembl Id: CHEMBL4579337

PubChem CID: 155565266

Max Phase: Preclinical

Molecular Formula: C31H46N2O2

Molecular Weight: 478.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)N3CCCC3)CC[C@@H]12

Standard InChI:  InChI=1S/C31H46N2O2/c1-22-7-5-18-32(22)19-6-20-35-24-9-11-25-23(21-24)8-10-27-26(25)14-15-31(2)28(27)12-13-29(31)30(34)33-16-3-4-17-33/h9,11,21-22,26-29H,3-8,10,12-20H2,1-2H3/t22-,26-,27-,28+,29-,31+/m1/s1

Standard InChI Key:  ZLSDKIXUBGVXOG-LKEPQWRZSA-N

Alternative Forms

1. Parent:

   

   ALA4579337

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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: 478.72

Molecular Weight (Monoisotopic): 478.3559

AlogP: 6.03

#Rotatable Bonds: 6

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.72

CX LogP: 5.29

CX LogD: 3.00

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: 0.16

References

1. Ledneczki I, Némethy Z, Tapolcsányi P, Éles J, Greiner I, Gábor E, Varga B, Balázs O, Román V, Lévay G, Mahó S..  (2019)  Discovery of novel steroidal histamine H3 receptor antagonists/inverse agonists. Part 2. Versatile steroidal carboxamide derivatives.,  29  (20): [PMID:31492518] [10.1016/j.bmcl.2019.126643]

Source

Source(1):

• Scientific Literature