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Compounds
ALA437814

6-Amino-2-[2-{2-[2-(2-amino-3-phenyl-propionylamino)-3-mercapto-propionylamino]-3-phenyl-propionylamino}-3-(1H-indol-3-yl)-propionylamino]-hexanoic acid {2-hydroxy-1-[1-(2-hydroxy-1-hydroxymethyl-propylcarbamoyl)-2-mercapto-ethylcarbamoyl]-propyl}-amide

ID: ALA437814

Chembl Id: CHEMBL437814

PubChem CID: 44348740

Max Phase: Preclinical

Molecular Formula: C63H89N13O19S2

Molecular Weight: 1396.61

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H](O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)[C@@H](C)O

Standard InChI: InChI=1S/C63H89N13O19S2/c1-37(78)48(34-77)70-62(94)50(36-97)72-63(95)56(38(2)79)73-57(89)44(19-11-12-20-64)67-60(92)47(27-41-28-65-43-18-10-9-17-42(41)43)69-59(91)46(26-40-15-7-4-8-16-40)68-61(93)49(35-96)71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88/h3-10,13-18,28,37-38,44-50,56,65,77-79,96-97H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t37-,38+,44-,45+,46-,47+,48-,49-,50-,56-/m0/s1

Standard InChI Key: IHEYIQXRXFGYBM-VJRYJWGJSA-N

Alternative Forms

Parent:

ALA437814
2-[2-[[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S,3S)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino

Associated Targets(non-human)

Sstr3 Somatostatin receptor (42 Activities)

Discover Target: Sstr3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1396.61	Molecular Weight (Monoisotopic): 1395.5839	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Edwards WB, Fields CG, Anderson CJ, Pajeau TS, Welch MJ, Fields GB.. (1994) Generally applicable, convenient solid-phase synthesis and receptor affinities of octreotide analogs., 37 (22): [PMID:7966134] [10.1021/jm00048a011]

Source

Source(1):

Scientific Literature