(2S)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-N-propyl-2-(3,3,3-trifluoropropyl)butanediamide

ID: ALA5282809

Max Phase: Preclinical

Molecular Formula: C26H29F3N4O3

Molecular Weight: 502.54

Names and Identifiers

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

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

Standard InChI Key:  KNMXJTRRYFYOMO-MBSDFSHPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282809

   ---

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

Calculated 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: 11.24

CX Basic pKa: 0.44

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.55

Np Likeness Score: -0.31

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