(R)-3-cyclohexyl-N-(5-(N,N-dimethylsulfamoyl)-2-methylphenyl)-2-(3-(2-(4-(trifluoromethyl)phenyl)acetyl)guanidino)propanamide Trifluoroacetic acid

ID: ALA4743293

PubChem CID: 162645390

Max Phase: Preclinical

Molecular Formula: C30H37F6N5O6S

Molecular Weight: 595.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](CC1CCCCC1)NC(=N)NC(=O)Cc1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H36F3N5O4S.C2HF3O2/c1-18-9-14-22(41(39,40)36(2)3)17-23(18)33-26(38)24(15-19-7-5-4-6-8-19)34-27(32)35-25(37)16-20-10-12-21(13-11-20)28(29,30)31;3-2(4,5)1(6)7/h9-14,17,19,24H,4-8,15-16H2,1-3H3,(H,33,38)(H3,32,34,35,37);(H,6,7)/t24-;/m1./s1

Standard InChI Key:  DAVZGJAQWZVCGH-GJFSDDNBSA-N

Molfile:  

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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: 595.69

Molecular Weight (Monoisotopic): 595.2440

AlogP: 4.42

#Rotatable Bonds: 9

Polar Surface Area: 131.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.51

CX Basic pKa: 7.99

CX LogP: 4.86

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -1.27

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