(S)-4-((S)-6-Amino-2-{(S)-2-[(2S,3R)-2-((S)-2-amino-propionylamino)-3-hydroxy-butyrylamino]-4-methyl-pentanoylamino}-hexanoylamino)-4-{1-[(S)-1-((1S,2S)-1-carbamoyl-2-methyl-butylcarbamoyl)-3-methyl-butylcarbamoyl]-1-methyl-ethylcarbamoyl}-butyric acid

ID: ALA4568097

PubChem CID: 155560562

Max Phase: Preclinical

Molecular Formula: C40H74N10O11

Molecular Weight: 871.09

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(N)=O

Standard InChI: InChI=1S/C40H74N10O11/c1-11-22(6)30(32(43)54)48-36(58)28(19-21(4)5)47-39(61)40(9,10)50-37(59)26(15-16-29(52)53)45-34(56)25(14-12-13-17-41)44-35(57)27(18-20(2)3)46-38(60)31(24(8)51)49-33(55)23(7)42/h20-28,30-31,51H,11-19,41-42H2,1-10H3,(H2,43,54)(H,44,57)(H,45,56)(H,46,60)(H,47,61)(H,48,58)(H,49,55)(H,50,59)(H,52,53)/t22-,23-,24+,25-,26-,27-,28-,30-,31-/m0/s1

Standard InChI Key: ADTWSRZJFYFSPX-ODLSROIASA-N

Molfile:

 
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M  END

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

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: 871.09	Molecular Weight (Monoisotopic): 870.5539	AlogP: -1.86	#Rotatable Bonds: 29
Polar Surface Area: 356.36	Molecular Species: ZWITTERION	HBA: 12	HBD: 12
#RO5 Violations: 3	HBA (Lipinski): 21	HBD (Lipinski): 15	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.07	CX Basic pKa: 10.19	CX LogP: -4.32	CX LogD: -5.01
Aromatic Rings: ┄	Heavy Atoms: 61	QED Weighted: 0.04	Np Likeness Score: 0.13

References

1. Thabault L, Brisson L, Brustenga C, Martinez Gache SA, Prévost JRC, Kozlova A, Spillier Q, Liberelle M, Benyahia Z, Messens J, Copetti T, Sonveaux P, Frédérick R.. (2020) Interrogating the Lactate Dehydrogenase Tetramerization Site Using (Stapled) Peptides., 63 (9): [PMID:32250117] [10.1021/acs.jmedchem.9b01955]

(S)-4-((S)-6-Amino-2-{(S)-2-[(2S,3R)-2-((S)-2-amino-propionylamino)-3-hydroxy-butyrylamino]-4-methyl-pentanoylamino}-hexanoylamino)-4-{1-[(S)-1-((1S,2S)-1-carbamoyl-2-methyl-butylcarbamoyl)-3-methyl-butylcarbamoyl]-1-methyl-ethylcarbamoyl}-butyric acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source