ID: ALA3138039

Max Phase: Preclinical

Molecular Formula: C29H52O3

Molecular Weight: 448.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(O)CO)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C29H52O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-27(31)18-30)13-15-28(21,4)26(23)14-16-29(24,25)5/h19-27,30-31H,6-18H2,1-5H3/t20-,21+,22+,23+,24-,25+,26+,27?,28+,29-/m1/s1

Standard InChI Key:  LSELGPATKKQQTF-FRNQTAQCSA-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: 448.73

Molecular Weight (Monoisotopic): 448.3916

AlogP: 6.80

#Rotatable Bonds: 8

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.69

CX Basic pKa:

CX LogP: 7.11

CX LogD: 7.11

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: 2.10

References

1. Oshige M, Kuramochi K, Ohta K, Ogawa A, Kuriyama H, Sugawara F, Kobayashi S, Sakaguchi K..  (2004)  Molecular design of cholesterols as inhibitors of DNA polymerase alpha.,  47  (20): [PMID:15369402] [10.1021/jm030553v]

Source

Source(1):

• Scientific Literature