ID: ALA304171

Max Phase: Preclinical

Molecular Formula: C22H32O2

Molecular Weight: 328.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)[C@@]1(C)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C

Standard InChI:  InChI=1S/C22H32O2/c1-14(23)21(3)11-9-19-17-6-5-15-13-16(24)7-10-20(15,2)18(17)8-12-22(19,21)4/h13,17-19H,5-12H2,1-4H3/t17?,18?,19?,20-,21+,22-/m0/s1

Standard InChI Key:  UFIQEZHBGZCWRS-DCXURBDSSA-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: 328.50

Molecular Weight (Monoisotopic): 328.2402

AlogP: 5.11

#Rotatable Bonds: 1

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: 1.81

References

1. Silverman BD, Platt DE..  (1996)  Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition.,  39  (11): [PMID:8667357] [10.1021/jm950589q]

2. Jain AN, Koile K, Chapman D..  (1994)  Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark.,  37  (15): [PMID:8057280] [10.1021/jm00041a010]

3. Crippen GM..  (1997)  Validation of EGSITE2, a mixed integer program for deducing objective site models for experimental binding data.,  40  (20): [PMID:9379435] [10.1021/jm970211n]

4. Good AC, So SS, Richards WG..  (1993)  Structure-activity relationships from molecular similarity matrices.,  36  (4): [PMID:8474098] [10.1021/jm00056a002]

Source

Source(1):

• Scientific Literature