ID: ALA5271513

Max Phase: Preclinical

Molecular Formula: C26H29F3N4O3

Molecular Weight: 502.54

Representations

Canonical SMILES:  CCCNC(=O)C[C@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O

Standard InChI:  InChI=1S/C26H29F3N4O3/c1-3-15-30-21(34)16-18(13-14-26(27,28)29)24(35)32-23-25(36)33(2)20-12-8-7-11-19(20)22(31-23)17-9-5-4-6-10-17/h4-12,18,23H,3,13-16H2,1-2H3,(H,30,34)(H,32,35)/t18-,23+/m0/s1

Standard InChI Key:  QPOSTDJODUJNBE-FDDCHVKYSA-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: 502.54

Molecular Weight (Monoisotopic): 502.2192

AlogP: 3.82

#Rotatable Bonds: 9

Polar Surface Area: 90.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.23

CX Basic pKa: 0.43

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.55

Np Likeness Score: -0.30

References

1. Lee S, Love MS, Modukuri R, Chatterjee AK, Huerta L, Lawson AP, McNamara CW, Mead JR, Hedstrom L, Cuny GD..  (2023)  Structure-activity relationship of BMS906024 derivatives for Cryptosporidium parvum growth inhibition.,  90  [PMID:37196868] [10.1016/j.bmcl.2023.129328]

Source

Source(1):

• Scientific Literature