4-(4-Cyclopropyl-2-(piperidin-4-yl)thiazol-5-yl)-N-(pyrimidin-4-yl)pyrimidin-2-amine

ID: ALA4461043

Chembl Id: CHEMBL4461043

PubChem CID: 155528182

Max Phase: Preclinical

Molecular Formula: C19H21N7S

Molecular Weight: 379.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3C3CC3)n2)ncn1

Standard InChI:  InChI=1S/C19H21N7S/c1-2-12(1)16-17(27-18(26-16)13-3-7-20-8-4-13)14-5-10-22-19(24-14)25-15-6-9-21-11-23-15/h5-6,9-13,20H,1-4,7-8H2,(H,21,22,23,24,25)

Standard InChI Key:  CBLRQVZFDNHEJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4461043

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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: 379.49

Molecular Weight (Monoisotopic): 379.1579

AlogP: 3.48

#Rotatable Bonds: 5

Polar Surface Area: 88.51

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.93

CX Basic pKa: 9.91

CX LogP: 1.51

CX LogD: 0.31

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.11

References

1. Matralis AN, Malik A, Penzo M, Moreno I, Almela MJ, Camino I, Crespo B, Saadeddin A, Ghidelli-Disse S, Rueda L, Calderon F, Osborne SA, Drewes G, Böesche M, Fernández-Álvaro E, Martin Hernando JI, Baker DA..  (2019)  Development of Chemical Entities Endowed with Potent Fast-Killing Properties against Plasmodium falciparum Malaria Parasites.,  62  (20): [PMID:31566384] [10.1021/acs.jmedchem.9b01099]

Source

Source(1):

• Scientific Literature