(4aS,6aS,6bR,8aR,13aR,13bR,15bS)-2,2,6a,6b,9,9,13a-heptamethyl-11-(piperidin-3-yl)-1,2,3,4,5,6,6a,6b,7,8,8a,9,11,13,13a,13b,14,15b-octadecahydro-4aH-chryseno[1,2-f]indazole-4a-carboxylic acid hydrochloride

ID: ALA5277425

Max Phase: Preclinical

Molecular Formula: C36H56ClN3O2

Molecular Weight: 561.86

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn(C7CCCNC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl

Standard InChI:  InChI=1S/C36H55N3O2.ClH/c1-31(2)14-16-36(30(40)41)17-15-34(6)25(26(36)20-31)10-11-28-33(5)19-23-22-39(24-9-8-18-37-21-24)38-29(23)32(3,4)27(33)12-13-35(28,34)7;/h10,22,24,26-28,37H,8-9,11-21H2,1-7H3,(H,40,41);1H/t24?,26-,27-,28+,33-,34+,35+,36-;/m0./s1

Standard InChI Key:  MQXPWAVNRXRZJI-AFTMAHIYSA-N

Molfile:  

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M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 561.86

Molecular Weight (Monoisotopic): 561.4294

AlogP: 7.71

#Rotatable Bonds: 2

Polar Surface Area: 67.15

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.42

CX Basic pKa: 9.74

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.36

Np Likeness Score: 2.18

References

1. Yu Y, Yuan W, Yuan J, Wei W, He Q, Zhang X, He S, Yang C..  (2023)  Synthesis and biological evaluation of pyrazole-fused oleanolic acid derivatives as novel inhibitors of inflammatory and osteoclast differentiation.,  80  [PMID:36701870] [10.1016/j.bmc.2023.117177]

Source

Source(1):

• Scientific Literature