ID: ALA3350847

Max Phase: Preclinical

Molecular Formula: C27H43NO5

Molecular Weight: 461.64

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H43NO5/c1-17(8-13-25(31)26(3,4)28(32)33)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(29)16-24(30)18(20)2/h9-10,17,21-25,29-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1

Standard InChI Key:  UFVJSMFUFKQHTE-UKBUZQLGSA-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: 461.64

Molecular Weight (Monoisotopic): 461.3141

AlogP: 4.96

#Rotatable Bonds: 7

Polar Surface Area: 103.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.54

CX Basic pKa:

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: 2.31

References

1. Oshida J, Okamoto M, Ishizuka S, Azuma S..  (1999)  Synthesis and biological evaluation of 1alpha,24-dihydroxy-25-nitrovitamin D3.,  9  (3): [PMID:10091688] [10.1016/s0960-894x(99)00013-x]

Source

Source(1):

• Scientific Literature