ID: ALA4642211

Max Phase: Preclinical

Molecular Formula: C11H11ClN4O2

Molecular Weight: 266.69

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CC[C@@H](C(=O)N/N=C/c2ccc(Cl)nc2)N1

Standard InChI:  InChI=1S/C11H11ClN4O2/c12-9-3-1-7(5-13-9)6-14-16-11(18)8-2-4-10(17)15-8/h1,3,5-6,8H,2,4H2,(H,15,17)(H,16,18)/b14-6+/t8-/m0/s1

Standard InChI Key:  IJKRXNXPKJYOQN-RQTLQMQPSA-N

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

Properties

Molecular Weight: 266.69

Molecular Weight (Monoisotopic): 266.0571

AlogP: 0.46

#Rotatable Bonds: 3

Polar Surface Area: 83.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.26

CX Basic pKa: 0.38

CX LogP: 0.05

CX LogD: 0.05

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: -1.49

References

1. Dascalu AE, Ghinet A, Lipka E, Furman C, Rigo B, Fayeulle A, Billamboz M..  (2020)  Design, synthesis and evaluation of hydrazine and acyl hydrazone derivatives of 5-pyrrolidin-2-one as antifungal agents.,  30  (13): [PMID:32386979] [10.1016/j.bmcl.2020.127220]

Source

Source(1):

• Scientific Literature