ID: ALA4576073

Max Phase: Preclinical

Molecular Formula: C35H36N4O3

Molecular Weight: 560.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(CCN(C)C(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1)C(=O)n1cccn1

Standard InChI:  InChI=1S/C35H36N4O3/c1-37(24-25-38(2)35(40)39-23-9-22-36-39)34(30-14-18-32(19-15-30)41-26-28-10-5-3-6-11-28)31-16-20-33(21-17-31)42-27-29-12-7-4-8-13-29/h3-23,34H,24-27H2,1-2H3

Standard InChI Key:  YUNAKEPRODTQNP-UHFFFAOYSA-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: 560.70

Molecular Weight (Monoisotopic): 560.2787

AlogP: 6.66

#Rotatable Bonds: 12

Polar Surface Area: 59.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.94

CX LogP: 6.37

CX LogD: 5.72

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -0.85

References

1. 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