(2R)-N-[(3S)-8-methoxy-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide

ID: ALA5283121

Max Phase: Preclinical

Molecular Formula: C27H31F3N4O4

Molecular Weight: 532.56

Names and Identifiers

Canonical SMILES:  CCCNC(=O)C[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccc(OC)cc2N(C)C1=O

Standard InChI:  InChI=1S/C27H31F3N4O4/c1-4-14-31-22(35)15-18(12-13-27(28,29)30)25(36)33-24-26(37)34(2)21-16-19(38-3)10-11-20(21)23(32-24)17-8-6-5-7-9-17/h5-11,16,18,24H,4,12-15H2,1-3H3,(H,31,35)(H,33,36)/t18-,24-/m1/s1

Standard InChI Key:  IVQHGYMDJDMREI-HOYKHHGWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283121

   ---

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: 532.56

Molecular Weight (Monoisotopic): 532.2297

AlogP: 3.83

#Rotatable Bonds: 10

Polar Surface Area: 100.10

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.15

CX Basic pKa: 0.45

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.49

Np Likeness Score: -0.28

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