ID: ALA3273997

Max Phase: Preclinical

Molecular Formula: C31H40O5

Molecular Weight: 492.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCc1ccccc1

Standard InChI:  InChI=1S/C31H40O5/c1-3-22-18-27-26-12-10-21-17-23(32)11-13-24(21)25(26)15-16-30(27,2)31(22,35)28(33)19-36-29(34)14-9-20-7-5-4-6-8-20/h4-8,17,22,24-27,35H,3,9-16,18-19H2,1-2H3/t22-,24+,25-,26-,27+,30+,31+/m1/s1

Standard InChI Key:  TZKWMTMTLCGDLP-WKZHCMPMSA-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: 492.66

Molecular Weight (Monoisotopic): 492.2876

AlogP: 5.24

#Rotatable Bonds: 7

Polar Surface Area: 80.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.47

CX Basic pKa:

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.53

Np Likeness Score: 1.31

References

1. Lee DL, Kollman PA, Marsh FJ, Wolff ME..  (1977)  Quantitative relationships between steroid structure and binding to putative progesterone receptors.,  20  (9): [PMID:926114] [10.1021/jm00219a006]

Source

Source(1):

• Scientific Literature