1-{2-[4-((3S,4R)-7-Methoxy-2,2-dimethyl-3-phenyl-chroman-4-yl)-phenoxy]-ethyl}-pyrrolidine

ID: ALA70119

Chembl Id: CHEMBL70119

PubChem CID: 5745291

Max Phase: Preclinical

Molecular Formula: C30H35NO3

Molecular Weight: 457.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)OC(C)(C)[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1

Standard InChI:  InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29-/m1/s1

Standard InChI Key:  XZEUAXYWNKYKPL-FQLXRVMXSA-N

Alternative Forms

1. Parent:

   

   ALA70119

   1-[2-[4-[(3S,4R)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]ethyl]pyrrolidine

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

Calculated Properties

Molecular Weight: 457.61

Molecular Weight (Monoisotopic): 457.2617

AlogP: 6.26

#Rotatable Bonds: 7

Polar Surface Area: 30.93

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.00

CX LogP: 6.03

CX LogD: 4.42

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: 0.10

References

1. Tripathi S, Dwivedy I, Dhar J, Dwivedy A, Ray S.  (1997)  Evaluation of piperidinoethoxy moiety as an antiestrogenic substituent in non-steroidal anti-estrogens: Fertility regulation,  7  (16): [10.1016/S0960-894X(97)00379-X]

Source

Source(1):

• Scientific Literature