ID: ALA5180310

Max Phase: Preclinical

Molecular Formula: C20H29NO

Molecular Weight: 299.46

Representations

Canonical SMILES:  CCCCCCCc1cc(=O)c2cc(C(C)(C)C)ccc2[nH]1

Standard InChI:  InChI=1S/C20H29NO/c1-5-6-7-8-9-10-16-14-19(22)17-13-15(20(2,3)4)11-12-18(17)21-16/h11-14H,5-10H2,1-4H3,(H,21,22)

Standard InChI Key:  ZCKRBUCFXWCSEI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 299.46

Molecular Weight (Monoisotopic): 299.2249

AlogP: 5.34

#Rotatable Bonds: 6

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.84

CX LogP: 6.44

CX LogD: 6.44

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -0.09

References

1. Giorgioni G, Del Bello F, Quaglia W, Botticelli L, Cifani C, Micioni Di Bonaventura E, Micioni Di Bonaventura MV, Piergentili A..  (2022)  Advances in the Development of Nonpeptide Small Molecules Targeting Ghrelin Receptor.,  65  (4.0): [PMID:35157454] [10.1021/acs.jmedchem.1c02191]

Source

Source(1):

• Scientific Literature