4-(7-ethoxy-6-(isopropylsulfonyl)imidazo[1,2-a]pyridin-3-yl)-6-fluoropyridin-2-amine

ID: ALA4161327

Chembl Id: CHEMBL4161327

PubChem CID: 145959914

Max Phase: Preclinical

Molecular Formula: C17H19FN4O3S

Molecular Weight: 378.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)C

Standard InChI:  InChI=1S/C17H19FN4O3S/c1-4-25-13-7-17-20-8-12(11-5-15(18)21-16(19)6-11)22(17)9-14(13)26(23,24)10(2)3/h5-10H,4H2,1-3H3,(H2,19,21)

Standard InChI Key:  HPUKBGYQQFKRJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4161327

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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: 378.43

Molecular Weight (Monoisotopic): 378.1162

AlogP: 2.70

#Rotatable Bonds: 5

Polar Surface Area: 99.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.79

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -1.15

References

1. He X, Da Ros S, Nelson J, Zhu X, Jiang T, Okram B, Jiang S, Michellys PY, Iskandar M, Espinola S, Jia Y, Bursulaya B, Kreusch A, Gao MY, Spraggon G, Baaten J, Clemmer L, Meeusen S, Huang D, Hill R, Nguyen-Tran V, Fathman J, Liu B, Tuntland T, Gordon P, Hollenbeck T, Ng K, Shi J, Bordone L, Liu H..  (2017)  Identification of Potent and Selective RIPK2 Inhibitors for the Treatment of Inflammatory Diseases.,  8  (10): [PMID:29057049] [10.1021/acsmedchemlett.7b00258]

Source

Source(1):

• Scientific Literature