ID: ALA3350292

Max Phase: Preclinical

Molecular Formula: C28H43NO4

Molecular Weight: 457.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@](C)(O)C(=O)N4C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

Standard InChI:  InChI=1S/C28H43NO4/c1-17(13-21-16-28(4,33)26(32)29(21)5)23-10-11-24-19(7-6-12-27(23,24)3)8-9-20-14-22(30)15-25(31)18(20)2/h8-9,17,21-25,30-31,33H,2,6-7,10-16H2,1,3-5H3/b19-8-,20-9+/t17-,21-,22-,23-,24+,25+,27-,28+/m1/s1

Standard InChI Key:  YCKBNQNSQUFGRQ-ZBIBTHCISA-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: 457.66

Molecular Weight (Monoisotopic): 457.3192

AlogP: 4.14

#Rotatable Bonds: 4

Polar Surface Area: 81.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.97

CX Basic pKa:

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: 2.27

References

1. Kato Y, Nakano Y, Sano H, Tanatani A, Kobayashi H, Shimazawa R, Koshino H, Hashimoto Y, Nagasawa K..  (2004)  Synthesis of 1alpha,25-dihydroxyvitamin D3-26,23-lactams (DLAMs), a novel series of 1 alpha,25-dihydroxyvitamin D3 antagonist.,  14  (10): [PMID:15109656] [10.1016/s0960-894x(04)00294-x]

2. Kato Y, Nakano Y, Sano H, Tanatani A, Kobayashi H, Shimazawa R, Koshino H, Hashimoto Y, Nagasawa K..  (2004)  Synthesis of 1alpha,25-dihydroxyvitamin D3-26,23-lactams (DLAMs), a novel series of 1 alpha,25-dihydroxyvitamin D3 antagonist.,  14  (10): [PMID:15109656] [10.1016/s0960-894x(04)00294-x]

Source

Source(1):

• Scientific Literature