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

ID: ALA5286214

Max Phase: Preclinical

Molecular Formula: C23H23F3N4O3

Molecular Weight: 460.46

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@@H](NC(=O)C[C@H](CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21

Standard InChI:  InChI=1S/C23H23F3N4O3/c1-30-17-10-6-5-9-16(17)19(14-7-3-2-4-8-14)29-21(22(30)33)28-18(31)13-15(20(27)32)11-12-23(24,25)26/h2-10,15,21H,11-13H2,1H3,(H2,27,32)(H,28,31)/t15-,21-/m0/s1

Standard InChI Key:  QNNKZSCTARTOHW-BTYIYWSLSA-N

Molfile:  

 
     RDKit          2D

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    1.4140    3.8071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4772    1.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    0.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886    0.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 27  2  0
  7 28  1  0
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 32 31  1  0
 33 32  2  0
 28 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286214

   ---

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: 460.46

Molecular Weight (Monoisotopic): 460.1722

AlogP: 2.78

#Rotatable Bonds: 7

Polar Surface Area: 104.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.09

CX Basic pKa: 0.37

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.66

Np Likeness Score: -0.20

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