(4aS,6aS,6bR,8aR,13aR,13bR,15bS)-11-(2-((cyclopropylmethyl)amino)ethyl)-2,2,6a,6b,9,9,13a-heptamethyl-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

ID: ALA5265923

Max Phase: Preclinical

Molecular Formula: C37H57N3O2

Molecular Weight: 575.88

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(CCNCC7CC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C37H57N3O2/c1-32(2)14-16-37(31(41)42)17-15-35(6)26(27(37)21-32)10-11-29-34(5)20-25-23-40(19-18-38-22-24-8-9-24)39-30(25)33(3,4)28(34)12-13-36(29,35)7/h10,23-24,27-29,38H,8-9,11-22H2,1-7H3,(H,41,42)/t27-,28-,29+,34-,35+,36+,37-/m0/s1

Standard InChI Key:  DKQOJMIZPRMADV-CZBYLUSZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5265923

   ---

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: 575.88

Molecular Weight (Monoisotopic): 575.4451

AlogP: 7.78

#Rotatable Bonds: 6

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: 10.04

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: 1.94

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