4-((6-(3-cyclopentylureido)-1H-indazol-1-yl)methyl)-3-methoxy-N-(phenylsulfonyl)benzamide

ID: ALA4092741

PubChem CID: 137656046

Max Phase: Preclinical

Molecular Formula: C28H29N5O5S

Molecular Weight: 547.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ncc2ccc(NC(=O)NC3CCCC3)cc21

Standard InChI:  InChI=1S/C28H29N5O5S/c1-38-26-15-19(27(34)32-39(36,37)24-9-3-2-4-10-24)11-12-21(26)18-33-25-16-23(14-13-20(25)17-29-33)31-28(35)30-22-7-5-6-8-22/h2-4,9-17,22H,5-8,18H2,1H3,(H,32,34)(H2,30,31,35)

Standard InChI Key:  NRXNEFTTXFSSDD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4092741

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 547.64

Molecular Weight (Monoisotopic): 547.1889

AlogP: 4.28

#Rotatable Bonds: 8

Polar Surface Area: 131.42

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.28

CX Basic pKa: 1.09

CX LogP: 3.92

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.65

References

1. Proschak E, Heitel P, Kalinowsky L, Merk D..  (2017)  Opportunities and Challenges for Fatty Acid Mimetics in Drug Discovery.,  60  (13): [PMID:28252961] [10.1021/acs.jmedchem.6b01287]

Source

Source(1):

• Scientific Literature