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Compounds
ALA1689454

(S)-4-((S)-1-((3S,6R,11R,14S,17S,20S,26S,31aS)-3-((1H-imidazol-5-yl)methyl)-17-((1H-indol-3-yl)methyl)-6-((S)-6-amino-1-((S)-1-((S)-1-amino-4-(methylthio)-1-oxobutan-2-ylamino)-3-methyl-1-oxobutan-2-ylamino)-1-oxohexan-2-ylcarbamoyl)-14-(4-aminobutyl)-26-isobutyl-20-isopropyl-1,4,12,15,18,21,24,27-octaoxooctacosahydro-1H-pyrrolo[2,1-j][1,2,5,8,11,14,17,20,23,26]dithiaoctaazacyclononacosin-11-ylamino)-3-methyl-1-oxobutan-2-ylamino)-3-((S)-2-acetamido-3-phenylpropanamido)-4-oxobutanoic acid

ID: ALA1689454

Chembl Id: CHEMBL1689454

PubChem CID: 53322776

Max Phase: Preclinical

Molecular Formula: C83H125N21O18S3

Molecular Weight: 1801.24

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O

Standard InChI: InChI=1S/C83H125N21O18S3/c1-44(2)33-61-83(122)104-31-20-27-64(104)79(118)98-59(36-51-39-87-43-90-51)74(113)99-62(77(116)95-56(26-17-19-30-85)72(111)102-68(46(5)6)81(120)93-54(70(86)109)28-32-123-10)41-124-125-42-63(100-82(121)69(47(7)8)103-76(115)60(37-66(107)108)97-73(112)57(91-48(9)105)34-49-21-12-11-13-22-49)78(117)94-55(25-16-18-29-84)71(110)96-58(35-50-38-88-53-24-15-14-23-52(50)53)75(114)101-67(45(3)4)80(119)89-40-65(106)92-61/h11-15,21-24,38-39,43-47,54-64,67-69,88H,16-20,25-37,40-42,84-85H2,1-10H3,(H2,86,109)(H,87,90)(H,89,119)(H,91,105)(H,92,106)(H,93,120)(H,94,117)(H,95,116)(H,96,110)(H,97,112)(H,98,118)(H,99,113)(H,100,121)(H,101,114)(H,102,111)(H,103,115)(H,107,108)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,68-,69-/m0/s1

Standard InChI Key: IKEJNILKNJLCNO-ZYEGRFJFSA-N

Alternative Forms

Parent:

ALA1689454
(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-aminobutyl

Associated Targets(Human)

PGF Tclin Placenta growth factor (56 Activities)

Discover Target: PGF

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: Protein	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: 1801.24	Molecular Weight (Monoisotopic): 1799.8674	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. Bower KE, Lam SN, Oates BD, Del Rosario JR, Corner E, Osothprarop TF, Kinhikar AG, Hoye JA, Preston RR, Murphy RE, Campbell LA, Huang H, Jimenez J, Cao X, Chen G, Ainekulu ZW, Datt AB, Levin NJ, Doppalapudi VR, Pirie-Shepherd SR, Bradshaw C, Woodnutt G, Lappe RW.. (2011) Evolution of potent and stable placental-growth-factor-1-targeting CovX-bodies from phage display peptide discovery., 54 (5): [PMID:21280651] [10.1021/jm101226k]

Source

Source(1):

Scientific Literature