(2R)-N-[(3R)-8-cyclobutoxy-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-5,5,5-trifluoro-2-[2-oxo-2-(piperidin-1-yl)ethyl]pentanamide

ID: ALA5283923

Max Phase: Preclinical

Molecular Formula: C32H37F3N4O4

Molecular Weight: 598.67

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@H](NC(=O)[C@H](CCC(F)(F)F)CC(=O)N2CCCCC2)N=C(c2ccccc2)c2ccc(OC3CCC3)cc21

Standard InChI:  InChI=1S/C32H37F3N4O4/c1-38-26-20-24(43-23-11-8-12-23)13-14-25(26)28(21-9-4-2-5-10-21)36-29(31(38)42)37-30(41)22(15-16-32(33,34)35)19-27(40)39-17-6-3-7-18-39/h2,4-5,9-10,13-14,20,22-23,29H,3,6-8,11-12,15-19H2,1H3,(H,37,41)/t22-,29+/m1/s1

Standard InChI Key:  BWUPONRZUQMQRG-MNNSJKJDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283923

   ---

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: 598.67

Molecular Weight (Monoisotopic): 598.2767

AlogP: 5.24

#Rotatable Bonds: 9

Polar Surface Area: 91.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.20

CX Basic pKa: 0.59

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.43

Np Likeness Score: -0.19

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