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Compounds
ALA94689

(S)-3-[(S)-2-((R)-2-Acetylamino-3-pentamethylphenyl-propionylamino)-4-methyl-pentanoylamino]-N-((1S,2S)-1-{(1S,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid

ID: ALA94689

Chembl Id: CHEMBL94689

PubChem CID: 10440821

Max Phase: Preclinical

Molecular Formula: C49H71N7O10

Molecular Weight: 918.15

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c(C)c(C)c(C)c(C)c1C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

Standard InChI: InChI=1S/C49H71N7O10/c1-13-25(5)42(47(63)54-40(49(65)66)20-33-23-50-36-18-16-15-17-34(33)36)56-48(64)43(26(6)14-2)55-46(62)39(22-41(58)59)53-44(60)37(19-24(3)4)52-45(61)38(51-32(12)57)21-35-30(10)28(8)27(7)29(9)31(35)11/h15-18,23-26,37-40,42-43,50H,13-14,19-22H2,1-12H3,(H,51,57)(H,52,61)(H,53,60)(H,54,63)(H,55,62)(H,56,64)(H,58,59)(H,65,66)/t25-,26-,37-,38+,39-,40-,42-,43-/m0/s1

Standard InChI Key: REJULBLUQJYXRX-DEBWCNEESA-N

Alternative Forms

Parent:

ALA94689
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobut

Associated Targets(Human)

EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

Discover Target: EDNRA

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

Associated Targets(non-human)

Ednrb Endothelin receptor ET-B (454 Activities)

Discover Target: Ednrb

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: 918.15	Molecular Weight (Monoisotopic): 917.5262	AlogP: 4.12	#Rotatable Bonds: 24
Polar Surface Area: 264.99	Molecular Species: ACID	HBA: 8	HBD: 9
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.78	CX Basic pKa: ┄	CX LogP: 5.81	CX LogD: -0.37
Aromatic Rings: 3	Heavy Atoms: 66	QED Weighted: 0.06	Np Likeness Score: 0.07

References

1. Cody WL, He JX, DePue PL, Waite LA, Leonard DM, Sefler AM, Kaltenbronn JS, Haleen SJ, Walker DM, Flynn MA.. (1995) Structure-activity relationships of the potent combined endothelin-A/endothelin-B receptor antagonist Ac-DDip16-Leu-Asp-Ile-Ile-Trp21: development of endothelin-B receptor selective antagonists., 38 (15): [PMID:7636842] [10.1021/jm00015a003]

Source

Source(1):

Scientific Literature