ID: ALA5207979

Max Phase: Preclinical

Molecular Formula: C26H32FN3O

Molecular Weight: 421.56

Representations

Canonical SMILES:  CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)CCc4ccccc4F)CN3C)C3C=CC=C1C23

Standard InChI:  InChI=1S/C26H32FN3O/c1-29-15-17(14-28-25(31)11-10-18-6-3-4-8-22(18)27)12-21-20-7-5-9-23-26(20)19(13-24(21)29)16-30(23)2/h3-9,16-17,20-21,24,26H,10-15H2,1-2H3,(H,28,31)/t17-,20?,21+,24+,26?/m0/s1

Standard InChI Key:  JYDOYNGNNWNHBJ-ZWVXXNKZSA-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: 421.56

Molecular Weight (Monoisotopic): 421.2529

AlogP: 3.73

#Rotatable Bonds: 5

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: 10.09

CX LogP: 2.47

CX LogD: -0.74

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.79

Np Likeness Score: 0.18

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