4-(6-(4-(1-aminocyclobutyl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)naphthalene-1-sulfonamide

ID: ALA4278763

Chembl Id: CHEMBL4278763

PubChem CID: 118664938

Max Phase: Preclinical

Molecular Formula: C26H23N5O2S

Molecular Weight: 469.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1(c2ccc(-c3cnc4c(-c5ccc(S(N)(=O)=O)c6ccccc56)cnn4c3)cc2)CCC1

Standard InChI:  InChI=1S/C26H23N5O2S/c27-26(12-3-13-26)19-8-6-17(7-9-19)18-14-29-25-23(15-30-31(25)16-18)21-10-11-24(34(28,32)33)22-5-2-1-4-20(21)22/h1-2,4-11,14-16H,3,12-13,27H2,(H2,28,32,33)

Standard InChI Key:  DHCFFPADGYZHRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4278763

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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: 469.57

Molecular Weight (Monoisotopic): 469.1572

AlogP: 4.20

#Rotatable Bonds: 4

Polar Surface Area: 116.37

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.01

CX Basic pKa: 9.37

CX LogP: 3.06

CX LogD: 1.42

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.92

References

1. Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W..  (2018)  Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors.,  28  (20): [PMID:30227946] [10.1016/j.bmcl.2018.09.006]

Source

Source(1):

• Scientific Literature