MMV1708466

ID: ALA4947125

Chembl Id: CHEMBL4947125

PubChem CID: 53031723

Max Phase: Preclinical

Molecular Formula: C23H29N5O2

Molecular Weight: 407.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCn1cnc2cc(-c3noc(CCC4CCCC4)n3)ccc21)N1CCCC1

Standard InChI:  InChI=1S/C23H29N5O2/c29-22(27-12-3-4-13-27)11-14-28-16-24-19-15-18(8-9-20(19)28)23-25-21(30-26-23)10-7-17-5-1-2-6-17/h8-9,15-17H,1-7,10-14H2

Standard InChI Key:  RGMZZBUTUFZGHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4947125

   3-{5-[5-(2-Cyclopentylethyl)-1,2,4-oxadiazol-3-YL]-1H-1,3-benzodiazol-1-YL}-1-(pyrrolidin-1-YL)propan-1-one

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: 407.52

Molecular Weight (Monoisotopic): 407.2321

AlogP: 4.22

#Rotatable Bonds: 7

Polar Surface Area: 77.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.31

CX LogP: 3.83

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.89

References

1. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

2. Qiu J, Zou Y, Li S, Yang L, Qiu Z, Kong F, Gu X..  (2022)  Discovery of benzimidazole substituted 1, 2, 4-oxadiazole compounds as novel anti-HBV agents with TLR8-agonistic activities.,  244  [PMID:36228413] [10.1016/j.ejmech.2022.114833]

Source

Source(2):

• Scientific Literature
• MMV Malaria HGL