(2R,4aS,6aS,12bR,14aS,14bR)-3-(3-cyano-3-(4-fluorophenyl)acryloyloxy)propyl 10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylate

ID: ALA4438201

Chembl Id: CHEMBL4438201

PubChem CID: 155513159

Max Phase: Preclinical

Molecular Formula: C42H48FNO6

Molecular Weight: 681.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCCOC(=O)/C=C(\C#N)c4ccc(F)cc4)CC[C@]3(C)CC[C@]12C

Standard InChI:  InChI=1S/C42H48FNO6/c1-26-30-12-13-33-40(4,31(30)23-32(45)36(26)47)17-19-42(6)34-24-39(3,15-14-38(34,2)16-18-41(33,42)5)37(48)50-21-7-20-49-35(46)22-28(25-44)27-8-10-29(43)11-9-27/h8-13,22-23,34,47H,7,14-21,24H2,1-6H3/b28-22+/t34-,38-,39-,40+,41-,42+/m1/s1

Standard InChI Key:  PNQKCDFOTMDGCU-PYZHFFOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438201

   ---

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

Calculated Properties

Molecular Weight: 681.85

Molecular Weight (Monoisotopic): 681.3466

AlogP: 8.84

#Rotatable Bonds: 7

Polar Surface Area: 113.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.75

CX Basic pKa:

CX LogP: 7.74

CX LogD: 7.74

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.13

Np Likeness Score: 1.80

References

1. Li N, Xu M, Wang B, Shi Z, Zhao Z, Tang Y, Wang X, Sun J, Chen L..  (2019)  Discovery of Novel Celastrol Derivatives as Hsp90-Cdc37 Interaction Disruptors with Antitumor Activity.,  62  (23): [PMID:31725288] [10.1021/acs.jmedchem.9b01290]

Source

Source(1):

• Scientific Literature