8-(((1r,4r)-4-Hydroxycyclohexyl)amino)-3-propyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA4740377

PubChem CID: 153088183

Max Phase: Preclinical

Molecular Formula: C28H38N4O3

Molecular Weight: 478.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC1Cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2C(=O)N1

Standard InChI:  InChI=1S/C28H38N4O3/c1-5-6-19-11-17-12-20(32-23-14-28(3,4)15-24(34)25(23)16(2)31-32)13-22(26(17)27(35)30-19)29-18-7-9-21(33)10-8-18/h12-13,18-19,21,29,33H,5-11,14-15H2,1-4H3,(H,30,35)/t18-,19?,21-

Standard InChI Key:  VOPWFQHOLWJJQZ-ZXGUBIASSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740377

   ---

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: 478.64

Molecular Weight (Monoisotopic): 478.2944

AlogP: 4.51

#Rotatable Bonds: 5

Polar Surface Area: 96.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.82

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: -0.21

References

1. Mishra SJ,Liu W,Beebe K,Banerjee M,Kent CN,Munthali V,Koren J,Taylor JA,Neckers LM,Holzbeierlein J,Blagg BSJ.  (2021)  The Development of Hsp90β-Selective Inhibitors to Overcome Detriments Associated with pan-Hsp90 Inhibition.,  64  (3.0): [PMID:33428418] [10.1021/acs.jmedchem.0c01700]

Source

Source(1):

• Scientific Literature