ID: ALA2114211

Max Phase: Preclinical

Molecular Formula: C34H47NO4

Molecular Weight: 533.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1/C(=C/C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)N2Cc2ccccc2)C[C@@H](O)C[C@@H]1O

Standard InChI:  InChI=1S/C34H47NO4/c1-22(17-27-20-34(4,39)32(38)35(27)21-24-9-6-5-7-10-24)29-14-15-30-25(11-8-16-33(29,30)3)12-13-26-18-28(36)19-31(37)23(26)2/h5-7,9-10,12-13,22,27-31,36-37,39H,2,8,11,14-21H2,1,3-4H3/b25-12-,26-13+/t22-,27-,28-,29?,30?,31+,33-,34-/m1/s1

Standard InChI Key:  NZGHXKMUEBZPLG-AOJXDVDGSA-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: 533.75

Molecular Weight (Monoisotopic): 533.3505

AlogP: 5.71

#Rotatable Bonds: 6

Polar Surface Area: 81.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.97

CX Basic pKa:

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.44

Np Likeness Score: 1.69

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]

Source

Source(1):

• Scientific Literature