(R)-3-cyclohexyl-N-(5-(N,N-diisopropylsulfamoyl)-2-methylphenyl)-2-(3-(2-(3,4-dimethoxyphenyl)acetyl)guanidino)propanamide Trifluoroacetic acid

ID: ALA4741771

PubChem CID: 162647141

Max Phase: Preclinical

Molecular Formula: C35H50F3N5O8S

Molecular Weight: 643.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N(C(C)C)C(C)C)ccc2C)cc1OC.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C33H49N5O6S.C2HF3O2/c1-21(2)38(22(3)4)45(41,42)26-15-13-23(5)27(20-26)35-32(40)28(17-24-11-9-8-10-12-24)36-33(34)37-31(39)19-25-14-16-29(43-6)30(18-25)44-7;3-2(4,5)1(6)7/h13-16,18,20-22,24,28H,8-12,17,19H2,1-7H3,(H,35,40)(H3,34,36,37,39);(H,6,7)/t28-;/m1./s1

Standard InChI Key:  CEVSOCLWOOMPQA-LNLSOMNWSA-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: 643.85

Molecular Weight (Monoisotopic): 643.3404

AlogP: 4.98

#Rotatable Bonds: 13

Polar Surface Area: 149.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.36

CX Basic pKa: 8.05

CX LogP: 5.21

CX LogD: 4.48

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -0.81

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