(R)-2-(3-(2-(3-cyanophenyl)acetyl)guanidino)-3-cyclohexyl-N-(5-(N,N-dimethylsulfamoyl)-2-methylphenyl)propanamide Trifluoroacetic acid

ID: ALA4743108

PubChem CID: 162645232

Max Phase: Preclinical

Molecular Formula: C30H37F3N6O6S

Molecular Weight: 552.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](CC1CCCCC1)NC(=N)NC(=O)Cc1cccc(C#N)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H36N6O4S.C2HF3O2/c1-19-12-13-23(39(37,38)34(2)3)17-24(19)31-27(36)25(15-20-8-5-4-6-9-20)32-28(30)33-26(35)16-21-10-7-11-22(14-21)18-29;3-2(4,5)1(6)7/h7,10-14,17,20,25H,4-6,8-9,15-16H2,1-3H3,(H,31,36)(H3,30,32,33,35);(H,6,7)/t25-;/m1./s1

Standard InChI Key:  GCLOPCQGCQNUDQ-VQIWEWKSSA-N

Molfile:  

     RDKit          2D

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M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 552.70

Molecular Weight (Monoisotopic): 552.2519

AlogP: 3.28

#Rotatable Bonds: 9

Polar Surface Area: 155.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.33

CX Basic pKa: 8.09

CX LogP: 3.83

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.42

References

1. Goyal S,Patel KV,Nagare Y,Raykar DB,Raikar SS,Dolas A,Khurana P,Cyriac R,Sarak S,Gangar M,Agarwal AK,Kulkarni A.  (2021)  Identification and structure-activity relationship studies of small molecule inhibitors of the human cathepsin D.,  29  [PMID:33271453] [10.1016/j.bmc.2020.115879]

Source

Source(1):

• Scientific Literature