ID: ALA3746617

Max Phase: Preclinical

Molecular Formula: C28H44O3

Molecular Weight: 428.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C(=C)[C@@H]1O

Standard InChI:  InChI=1S/C28H44O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h11-12,18,23-26,29-31H,2-3,7-10,13-17H2,1,4-6H3/b21-11+,22-12+/t18-,23+,24-,25+,26+,28+/m0/s1

Standard InChI Key:  ZEVBNQULIOXDBE-LEHMOOCBSA-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: 428.66

Molecular Weight (Monoisotopic): 428.3290

AlogP: 5.87

#Rotatable Bonds: 6

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.81

CX Basic pKa:

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: 2.40

References

1. Sibilska IK, Szybinski M, Sicinski RR, Plum LA, DeLuca HF..  (2015)  Synthesis and Biological Activity of 2-Methylene Analogues of Calcitriol and Related Compounds.,  58  (24): [PMID:26574921] [10.1021/acs.jmedchem.5b01295]

Source

Source(1):

• Scientific Literature