(2S)-2-[[(2S)-1-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperidine-2-carbonyl]amino]-4-phenyl-butanoic acid 2,2,2-trifluoroacetic acid

ID: ALA4640735

PubChem CID: 156015454

Max Phase: Preclinical

Molecular Formula: C30H34F3N3O7S

Molecular Weight: 523.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)O)cccc12.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H33N3O5S.C2HF3O2/c1-30(2)24-15-8-13-22-21(24)12-9-16-26(22)37(35,36)31-19-7-6-14-25(31)27(32)29-23(28(33)34)18-17-20-10-4-3-5-11-20;3-2(4,5)1(6)7/h3-5,8-13,15-16,23,25H,6-7,14,17-19H2,1-2H3,(H,29,32)(H,33,34);(H,6,7)/t23-,25-;/m0./s1

Standard InChI Key:  NVAYRMDHOYAFPB-CWAVIJBDSA-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: 523.66

Molecular Weight (Monoisotopic): 523.2141

AlogP: 3.65

#Rotatable Bonds: 9

Polar Surface Area: 107.02

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.58

CX Basic pKa: 4.67

CX LogP: 3.01

CX LogD: 0.90

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -0.89

References

1. de la Sierra-Gallay IL, Belnou M, Chambraud B, Genet M, van Tilbeurgh H, Aumont-Nicaise M, Desmadril M, Baulieu EE, Jacquot Y, Byrne C..  (2020)  Bioinspired Hybrid Fluorescent Ligands for the FK1 Domain of FKBP52.,  63  (18): [PMID:32866001] [10.1021/acs.jmedchem.0c00825]

Source

Source(1):

• Scientific Literature