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Compounds
ALA3249035

4-((6S,9S,12R)-12-((S)-1-((S)-1-((S)-2-((S)-1-carboxy-2-phenylethylcarbamoyl)pyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-ylcarbamoyl)-6-(3-guanidinopropyl)-9-isopropyl-4,7,10-trioxo-2,5,8,11-tetraazatridecan-13-yl)benzenediazonium

ID: ALA3249035

Chembl Id: CHEMBL3249035

PubChem CID: 90673578

Max Phase: Preclinical

Molecular Formula: C48H68N15O9+

Molecular Weight: 999.17

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](Cc1ccc([N+]#N)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C

Standard InChI: InChI=1S/C48H67N15O9/c1-27(2)39(60-41(65)33(56-38(64)25-52-5)13-9-19-54-48(49)50)44(68)57-34(21-30-15-17-31(62-51)18-16-30)42(66)61-40(28(3)4)45(69)58-35(23-32-24-53-26-55-32)46(70)63-20-10-14-37(63)43(67)59-36(47(71)72)22-29-11-7-6-8-12-29/h6-8,11-12,15-18,24,26-28,33-37,39-40,52H,9-10,13-14,19-23,25H2,1-5H3,(H11-,49,50,53,54,55,56,57,58,59,60,61,64,65,66,67,68,69,71,72)/p+1/t33-,34+,35-,36-,37-,39-,40-/m0/s1

Standard InChI Key: UMQGEWHCMBWEKJ-HYFOLETESA-O

Alternative Forms

Parent:

ALA3249035
4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentan

Associated Targets(non-human)

AGTR1 Angiotensin II type 1a (AT-1a) receptor (1700 Activities)

Discover Target: AGTR1

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: 999.17	Molecular Weight (Monoisotopic): 998.5319	AlogP: -0.30	#Rotatable Bonds: 27
Polar Surface Area: 362.97	Molecular Species: ZWITTERION	HBA: 12	HBD: 12
#RO5 Violations: 3	HBA (Lipinski): 24	HBD (Lipinski): 13	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.90	CX Basic pKa: 11.92	CX LogP: -2.02	CX LogD: -3.77
Aromatic Rings: 3	Heavy Atoms: 72	QED Weighted: 0.02	Np Likeness Score: -0.12

References

1. Hsieh K, Kiraly-Olah IC, Jorgensen EC, Lee TC.. (1979) Angiotensin II analogues. 13. Role of the hydroxyl group of position 4 tyrosine in pressor activity., 22 (9): [PMID:490549] [10.1021/jm00195a008]

Source

Source(1):

Scientific Literature