(S)-5-((S)-1,6-diamino-1-oxohexan-2-ylamino)-4-((S)-4-(3-((2R,6S)-2,6-dimethylpiperidin-1-yl)propanamido)-5-(3-(4-fluorobenzylthio)propylamino)-5-oxopentanamido)-5-oxopentanoic acid

ID: ALA5175183

PubChem CID: 168272037

Max Phase: Preclinical

Molecular Formula: C36H58FN7O7S

Molecular Weight: 751.97

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

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

Standard InChI: InChI=1S/C36H58FN7O7S/c1-24-7-5-8-25(2)44(24)21-18-32(46)41-29(35(50)40-20-6-22-52-23-26-10-12-27(37)13-11-26)14-16-31(45)42-30(15-17-33(47)48)36(51)43-28(34(39)49)9-3-4-19-38/h10-13,24-25,28-30H,3-9,14-23,38H2,1-2H3,(H2,39,49)(H,40,50)(H,41,46)(H,42,45)(H,43,51)(H,47,48)/t24-,25+,28-,29-,30-/m0/s1

Standard InChI Key: QOFHWWBCLNSSQZ-CUTDWWQESA-N

Molfile:

 
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M  END

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

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: 751.97	Molecular Weight (Monoisotopic): 751.4102	AlogP: 1.93	#Rotatable Bonds: 25
Polar Surface Area: 226.05	Molecular Species: ZWITTERION	HBA: 9	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.18	CX Basic pKa: 10.20	CX LogP: -2.13	CX LogD: -4.15
Aromatic Rings: 1	Heavy Atoms: 52	QED Weighted: 0.07	Np Likeness Score: -0.50

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]

(S)-5-((S)-1,6-diamino-1-oxohexan-2-ylamino)-4-((S)-4-(3-((2R,6S)-2,6-dimethylpiperidin-1-yl)propanamido)-5-(3-(4-fluorobenzylthio)propylamino)-5-oxopentanamido)-5-oxopentanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source