(2S)-2-[[(3S)-2-[(2S)-1-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-guanidino-pentanoic acid

ID: ALA4648143

PubChem CID: 156021027

Max Phase: Preclinical

Molecular Formula: C34H43N7O6S

Molecular Weight: 677.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12

Standard InChI:  InChI=1S/C34H43N7O6S/c1-39(2)27-16-7-13-25-24(27)12-8-17-30(25)48(46,47)41-19-6-5-15-28(41)32(43)40-21-23-11-4-3-10-22(23)20-29(40)31(42)38-26(33(44)45)14-9-18-37-34(35)36/h3-4,7-8,10-13,16-17,26,28-29H,5-6,9,14-15,18-21H2,1-2H3,(H,38,42)(H,44,45)(H4,35,36,37)/t26-,28-,29-/m0/s1

Standard InChI Key:  YDROIBCJDODICK-ZXRKZBAXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4648143

   ---

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: 677.83

Molecular Weight (Monoisotopic): 677.2996

AlogP: 2.24

#Rotatable Bonds: 11

Polar Surface Area: 189.23

Molecular Species: ZWITTERION

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.61

CX Basic pKa: 12.01

CX LogP: 0.67

CX LogD: 0.67

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -0.77

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