ID: ALA5207920

Max Phase: Preclinical

Molecular Formula: C24H29N3O

Molecular Weight: 375.52

Representations

Canonical SMILES:  CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4ccccc4)CN3C)C3C=CC=C1C23

Standard InChI:  InChI=1S/C24H29N3O/c1-26-14-16(13-25-24(28)17-7-4-3-5-8-17)11-20-19-9-6-10-21-23(19)18(12-22(20)26)15-27(21)2/h3-10,15-16,19-20,22-23H,11-14H2,1-2H3,(H,25,28)/t16-,19?,20+,22+,23?/m0/s1

Standard InChI Key:  JFPPPXLGMQAJQB-NXKNWUMXSA-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: 375.52

Molecular Weight (Monoisotopic): 375.2311

AlogP: 3.27

#Rotatable Bonds: 3

Polar Surface Area: 35.58

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.07

CX LogP: 1.90

CX LogD: -1.29

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.88

Np Likeness Score: 0.63

References

1. Johnson JW, Ellis MJ, Piquette ZA, MacNair C, Carfrae L, Bhando T, Ritchie NE, Saliba P, Brown ED, Magolan J..  (2022)  Antibacterial Activity of Metergoline Analogues: Revisiting the Ergot Alkaloid Scaffold for Antibiotic Discovery.,  13  (2.0): [PMID:35178184] [10.1021/acsmedchemlett.1c00648]

Source

Source(1):

• Scientific Literature