N1-[5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methylpropane-1,2-diamine

ID: ALA5179988

Chembl Id: CHEMBL5179988

PubChem CID: 168275535

Max Phase: Preclinical

Molecular Formula: C14H15F2N5S

Molecular Weight: 323.37

Names and Identifiers

Canonical SMILES:  CC(C)(N)CNc1nn2c(-c3ccc(F)cc3F)cnc2s1

Standard InChI:  InChI=1S/C14H15F2N5S/c1-14(2,17)7-19-12-20-21-11(6-18-13(21)22-12)9-4-3-8(15)5-10(9)16/h3-6H,7,17H2,1-2H3,(H,19,20)

Standard InChI Key:  ZJKIGHOTHYACFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179988

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 323.37

Molecular Weight (Monoisotopic): 323.1016

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 68.24

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.61

CX Basic pKa: 10.08

CX LogP: 2.69

CX LogD: 0.17

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.76

References

1. Taft BR, Yokokawa F, Kirrane T, Mata AC, Huang R, Blaquiere N, Waldron G, Zou B, Simon O, Vankadara S, Chan WL, Ding M, Sim S, Straimer J, Guiguemde A, Lakshminarayana SB, Jain JP, Bodenreider C, Thompson C, Lanshoeft C, Shu W, Fang E, Qumber J, Chan K, Pei L, Chen YL, Schulz H, Lim J, Abas SN, Ang X, Liu Y, Angulo-Barturen I, Jiménez-Díaz MB, Gamo FJ, Crespo-Fernandez B, Rosenthal PJ, Cooper RA, Tumwebaze P, Aguiar ACC, Campo B, Campbell S, Wagner J, Diagana TT, Sarko C..  (2022)  Discovery and Preclinical Pharmacology of INE963, a Potent and Fast-Acting Blood-Stage Antimalarial with a High Barrier to Resistance and Potential for Single-Dose Cures in Uncomplicated Malaria.,  65  (5.0): [PMID:35229610] [10.1021/acs.jmedchem.1c01995]

Source

Source(1):

• Scientific Literature