ID: ALA299592

Max Phase: Preclinical

Molecular Formula: C30H50O5

Molecular Weight: 490.73

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24?,25+,26-,27-,28-,30-/m1/s1

Standard InChI Key:  FZEXGDDBXLBRTD-GHKGRTPMSA-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: 490.73

Molecular Weight (Monoisotopic): 490.3658

AlogP: 5.08

#Rotatable Bonds: 10

Polar Surface Area: 90.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.38

CX Basic pKa:

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: 2.35

References

1. Kobayashi T, Okano T, Tsugawa N, Murano M, Masuda S, Takeuchi A, Sato K, Nishii Y.  (1993)  2-(3-hydroxypropoxy)-1,25-dihydroxyvitamin D3 (ED-71), preventive and therapeutic effects on bone mineral loss in ovariectomized rats,  3  (9): [10.1016/S0960-894X(00)80111-0]

Source

Source(1):

• Scientific Literature