(5S,8S,9S,10S,13R,14R,17R,E)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyldodecahydro-11H-8,9-epoxycyclopenta[a]phenanthren-3(2H)-one Oxime

ID: ALA4213644

Chembl Id: CHEMBL4213644

PubChem CID: 145966774

Max Phase: Preclinical

Molecular Formula: C30H51NO3

Molecular Weight: 473.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@]34CC[C@H]5C(C)(C)/C(=N/O)CC[C@]5(C)[C@]3(CC[C@]12C)O4

Standard InChI:  InChI=1S/C30H51NO3/c1-20(10-9-14-24(2,3)32)21-11-16-28(8)26(21,6)18-19-29-27(7)15-13-23(31-33)25(4,5)22(27)12-17-30(28,29)34-29/h20-22,32-33H,9-19H2,1-8H3/b31-23+/t20-,21-,22+,26-,27+,28-,29+,30+/m1/s1

Standard InChI Key:  PJEIETCQWXJNMU-NRMDTAESSA-N

Alternative Forms

1. Parent:

   

   ALA4213644

   ---

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

Calculated Properties

Molecular Weight: 473.74

Molecular Weight (Monoisotopic): 473.3869

AlogP: 7.35

#Rotatable Bonds: 5

Polar Surface Area: 65.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.17

CX Basic pKa: 2.00

CX LogP: 6.82

CX LogD: 6.82

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: 2.35

References

1. Yang X, Chen XJ, Yang Z, Xi YB, Wang L, Wu Y, Yan YB, Rao Y..  (2018)  Synthesis, Evaluation, and Structure-Activity Relationship Study of Lanosterol Derivatives To Reverse Mutant-Crystallin-Induced Protein Aggregation.,  61  (19): [PMID:30153006] [10.1021/acs.jmedchem.8b00705]

Source

Source(1):

• Scientific Literature