ID: ALA4856168

Max Phase: Preclinical

Molecular Formula: C27H40N4O

Molecular Weight: 436.64

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3cc(-c4ccccn4)nn3)CCC[C@]12C

Standard InChI:  InChI=1S/C27H40N4O/c1-20(9-7-15-26(2,3)32)22-12-13-23-21(10-8-16-27(22,23)4)14-18-31-19-25(29-30-31)24-11-5-6-17-28-24/h5-6,11,14,17,19-20,22-23,32H,7-10,12-13,15-16,18H2,1-4H3/b21-14+/t20-,22-,23+,27-/m1/s1

Standard InChI Key:  PMJVOKYSAXDJNB-HIMNENMLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 436.64

Molecular Weight (Monoisotopic): 436.3202

AlogP: 6.06

#Rotatable Bonds: 8

Polar Surface Area: 63.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.73

CX LogP: 5.92

CX LogD: 5.92

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: 0.82

References

1. Kawagoe F, Mendoza A, Hayata Y, Asano L, Kotake K, Mototani S, Kawamura S, Kurosaki S, Akagi Y, Takemoto Y, Nagasawa K, Nakagawa H, Uesugi M, Kittaka A..  (2021)  Discovery of a Vitamin D Receptor-Silent Vitamin D Derivative That Impairs Sterol Regulatory Element-Binding Protein In Vivo.,  64  (9.0): [PMID:33899473] [10.1021/acs.jmedchem.0c02179]

Source

Source(1):

• Scientific Literature