(S)-N5-(2-((S)-1,6-diamino-1-oxohexan-2-ylamino)-2-oxoethyl)-2-(3-((2R,6S)-2,6-dimethylpiperidin-1-yl)propanamido)-N1-(3-(4-fluorobenzylthio)propyl)pentanediamide

ID: ALA5203638

PubChem CID: 168293529

Max Phase: Preclinical

Molecular Formula: C33H54FN7O5S

Molecular Weight: 679.90

Names and Identifiers

Canonical SMILES:  C[C@@H]1CCC[C@H](C)N1CCC(=O)N[C@@H](CCC(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)C(=O)NCCCSCc1ccc(F)cc1

Standard InChI:  InChI=1S/C33H54FN7O5S/c1-23-7-5-8-24(2)41(23)19-16-30(43)40-28(33(46)37-18-6-20-47-22-25-10-12-26(34)13-11-25)14-15-29(42)38-21-31(44)39-27(32(36)45)9-3-4-17-35/h10-13,23-24,27-28H,3-9,14-22,35H2,1-2H3,(H2,36,45)(H,37,46)(H,38,42)(H,39,44)(H,40,43)/t23-,24+,27-,28-/m0/s1

Standard InChI Key:  WZXZXUAMQBTYEQ-JZTSUELASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203638

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 679.90

Molecular Weight (Monoisotopic): 679.3891

AlogP: 1.70

#Rotatable Bonds: 22

Polar Surface Area: 188.75

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.10

CX Basic pKa: 10.20

CX LogP: 0.31

CX LogD: -4.77

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.10

Np Likeness Score: -0.82

References

1. Bassi G, Favalli N, Pellegrino C, Onda Y, Scheuermann J, Cazzamalli S, Manz MG, Neri D..  (2021)  Specific Inhibitor of Placental Alkaline Phosphatase Isolated from a DNA-Encoded Chemical Library Targets Tumor of the Female Reproductive Tract.,  64  (21.0): [PMID:34709820] [10.1021/acs.jmedchem.1c01103]

Source

Source(1):

• Scientific Literature