5-[1'-(1-cyclopropyl-4-methoxy-3-methyl-indole-6-carbonyl)-4-oxo-spiro[chromane-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid

ID: ALA4557289

Cas Number: 1039758-22-9

PubChem CID: 24964679

Product Number: M651318, Order Now?

Max Phase: Preclinical

Molecular Formula: C33H31N3O6

Molecular Weight: 565.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1

Standard InChI:  InChI=1S/C33H31N3O6/c1-19-18-36(24-4-5-24)26-13-21(14-29(41-2)30(19)26)31(38)35-9-7-33(8-10-35)15-27(37)25-12-20(3-6-28(25)42-33)22-11-23(32(39)40)17-34-16-22/h3,6,11-14,16-18,24H,4-5,7-10,15H2,1-2H3,(H,39,40)

Standard InChI Key:  WDBNGXLHMZSUEI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4557289

   MK-4074

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: 565.63

Molecular Weight (Monoisotopic): 565.2213

AlogP: 5.69

#Rotatable Bonds: 5

Polar Surface Area: 110.96

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.98

CX Basic pKa: 2.62

CX LogP: 3.18

CX LogD: 0.28

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.33

Np Likeness Score: -0.45

References

1. Romero FA, Jones CT, Xu Y, Fenaux M, Halcomb RL..  (2020)  The Race to Bash NASH: Emerging Targets and Drug Development in a Complex Liver Disease.,  63  (10): [PMID:31930920] [10.1021/acs.jmedchem.9b01701]

Source

Source(1):

• Scientific Literature