(R)-2-cyclopropyl-2-(3-(2-(3,4-dimethoxyphenyl)acetyl)guanidino)-N-(2-methyl-5-sulfamoylphenyl)acetamide Trifluoroacetic acid

ID: ALA4743795

PubChem CID: 162647369

Max Phase: Preclinical

Molecular Formula: C25H30F3N5O8S

Molecular Weight: 503.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=O)NC(=N)N[C@@H](C(=O)Nc2cc(S(N)(=O)=O)ccc2C)C2CC2)cc1OC.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C23H29N5O6S.C2HF3O2/c1-13-4-8-16(35(25,31)32)12-17(13)26-22(30)21(15-6-7-15)28-23(24)27-20(29)11-14-5-9-18(33-2)19(10-14)34-3;3-2(4,5)1(6)7/h4-5,8-10,12,15,21H,6-7,11H2,1-3H3,(H,26,30)(H2,25,31,32)(H3,24,27,28,29);(H,6,7)/t21-;/m1./s1

Standard InChI Key:  GRENPFZCNFCSFF-ZMBIFBSDSA-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: 503.58

Molecular Weight (Monoisotopic): 503.1839

AlogP: 1.26

#Rotatable Bonds: 9

Polar Surface Area: 172.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.29

CX Basic pKa: 7.97

CX LogP: 1.52

CX LogD: 0.85

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -1.09

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