ID: ALA3318590

Max Phase: Preclinical

Molecular Formula: C10H12N4O

Molecular Weight: 204.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cnn(C(=O)N2CCCCC2)c1

Standard InChI:  InChI=1S/C10H12N4O/c11-6-9-7-12-14(8-9)10(15)13-4-2-1-3-5-13/h7-8H,1-5H2

Standard InChI Key:  RPILUPLZIDIEEV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 204.23

Molecular Weight (Monoisotopic): 204.1011

AlogP: 1.21

#Rotatable Bonds: 0

Polar Surface Area: 61.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.42

CX LogD: 0.42

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.64

Np Likeness Score: -1.55

References

1. Otrubova K, Srinivasan V, Boger DL..  (2014)  Discovery libraries targeting the major enzyme classes: the serine hydrolases.,  24  (16): [PMID:25037918] [10.1016/j.bmcl.2014.06.063]

2. Otrubova K, Chatterjee S, Ghimire S, Cravatt BF, Boger DL..  (2019)  N-Acyl pyrazoles: Effective and tunable inhibitors of serine hydrolases.,  27  (8): [PMID:30879861] [10.1016/j.bmc.2019.03.020]

Source

Source(1):

• Scientific Literature