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

ID: ALA5287140

Max Phase: Preclinical

Molecular Formula: C25H30N4O3

Molecular Weight: 434.54

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H30N4O3/c1-5-15-26-20(30)16-25(2,3)24(32)28-22-23(31)29(4)19-14-10-9-13-18(19)21(27-22)17-11-7-6-8-12-17/h6-14,22H,5,15-16H2,1-4H3,(H,26,30)(H,28,32)/t22-/m1/s1

Standard InChI Key:  PACYYBQOQIZQEP-JOCHJYFZSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5287140

   ---

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: 434.54

Molecular Weight (Monoisotopic): 434.2318

AlogP: 2.89

#Rotatable Bonds: 7

Polar Surface Area: 90.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.60

CX Basic pKa: 0.93

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.70

Np Likeness Score: -0.34

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