(3R,4R)-2,2-Dimethyl-3-phenyl-4-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-chroman-7-ol

ID: ALA66945

Chembl Id: CHEMBL66945

Cas Number: 84394-36-5

PubChem CID: 3069190

Max Phase: Preclinical

Molecular Formula: C29H33NO3

Molecular Weight: 443.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)Oc2cc(O)ccc2[C@@H](c2ccc(OCCN3CCCC3)cc2)[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C29H33NO3/c1-29(2)28(22-8-4-3-5-9-22)27(25-15-12-23(31)20-26(25)33-29)21-10-13-24(14-11-21)32-19-18-30-16-6-7-17-30/h3-5,8-15,20,27-28,31H,6-7,16-19H2,1-2H3/t27-,28+/m1/s1

Standard InChI Key:  PAIABUZDHNKOIL-IZLXSDGUSA-N

Alternative Forms

1. Parent:

   

   ALA66945

   2H-1-Benzopyran-7-ol, 3,4-dihydro-2,2-dimethyl-3-phenyl-4-(4-(2-(1-pyrrolidinyl)ethoxy)-phenyl)-, (E)-

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: 443.59

Molecular Weight (Monoisotopic): 443.2460

AlogP: 5.95

#Rotatable Bonds: 6

Polar Surface Area: 41.93

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.71

CX Basic pKa: 8.91

CX LogP: 5.49

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: 0.33

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