ID: ALA4448429

Max Phase: Preclinical

Molecular Formula: C19H31NO2

Molecular Weight: 305.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCNC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O

Standard InChI:  InChI=1S/C19H31NO2/c1-8-9-10-20-17(22)14-11-13(18(2,3)4)12-15(16(14)21)19(5,6)7/h11-12,21H,8-10H2,1-7H3,(H,20,22)

Standard InChI Key:  QCZOVLATZXPSFR-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: 305.46

Molecular Weight (Monoisotopic): 305.2355

AlogP: 4.52

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.08

CX Basic pKa:

CX LogP: 5.81

CX LogD: 5.80

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -0.59

References

1. D'Agostino EH, Flynn AR, Cornelison JL, Mays SG, Patel A, Jui NT, Ortlund EA..  (2020)  Development of a Versatile and Sensitive Direct Ligand Binding Assay for Human NR5A Nuclear Receptors.,  11  (3): [PMID:32184971] [10.1021/acsmedchemlett.9b00442]

2. Lang A, Isigkeit L, Schubert-Zsilavecz M, Merk D..  (2021)  The Medicinal Chemistry and Therapeutic Potential of LRH-1 Modulators.,  64  (23.0): [PMID:34839661] [10.1021/acs.jmedchem.1c01663]

Source

Source(1):

• Scientific Literature