(2S)-2-[[1-[[(2S)-1-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperidine-2-carbonyl]amino]cyclopentanecarbonyl]amino]-5-guanidino-pentanoic acid

ID: ALA4640707

PubChem CID: 156015303

Max Phase: Preclinical

Molecular Formula: C30H43N7O6S

Molecular Weight: 629.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)NC3(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCC3)cccc12

Standard InChI:  InChI=1S/C30H43N7O6S/c1-36(2)23-14-7-11-21-20(23)10-8-15-25(21)44(42,43)37-19-6-3-13-24(37)26(38)35-30(16-4-5-17-30)28(41)34-22(27(39)40)12-9-18-33-29(31)32/h7-8,10-11,14-15,22,24H,3-6,9,12-13,16-19H2,1-2H3,(H,34,41)(H,35,38)(H,39,40)(H4,31,32,33)/t22-,24-/m0/s1

Standard InChI Key:  SNUOMUIGMALUDD-UPVQGACJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4640707

   ---

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: 629.78

Molecular Weight (Monoisotopic): 629.2996

AlogP: 1.71

#Rotatable Bonds: 12

Polar Surface Area: 198.02

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.66

CX Basic pKa: 12.24

CX LogP: 0.05

CX LogD: 0.05

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.11

Np Likeness Score: -0.80

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