ID: ALA3249556

Max Phase: Preclinical

Molecular Formula: C43H69N13O10S

Molecular Weight: 960.17

Molecule Type: Protein

Associated Items:

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N(C)CC(=O)N[C@@H](CCSC)C(=O)O

Standard InChI:  InChI=1S/C43H69N13O10S/c1-8-25(4)36(40(63)53-32(19-27-20-47-23-49-27)41(64)56(6)22-34(59)51-30(42(65)66)15-17-67-7)55-38(61)31(18-26-11-13-28(57)14-12-26)52-39(62)35(24(2)3)54-37(60)29(50-33(58)21-46-5)10-9-16-48-43(44)45/h11-14,20,23-25,29-32,35-36,46,57H,8-10,15-19,21-22H2,1-7H3,(H,47,49)(H,50,58)(H,51,59)(H,52,62)(H,53,63)(H,54,60)(H,55,61)(H,65,66)(H4,44,45,48)/t25-,29-,30-,31-,32-,35-,36-/m0/s1

Standard InChI Key:  JOCJOZMGKVINDN-HXUZQKQQSA-N

Associated Targets(non-human)

Agtr1b Angiotensin II receptor (1735 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 960.17Molecular Weight (Monoisotopic): 959.5011AlogP: -1.71#Rotatable Bonds: 30
Polar Surface Area: 355.05Molecular Species: ZWITTERIONHBA: 13HBD: 13
#RO5 Violations: 3HBA (Lipinski): 23HBD (Lipinski): 14#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.87CX Basic pKa: 11.47CX LogP: -4.15CX LogD: -5.09
Aromatic Rings: 2Heavy Atoms: 67QED Weighted: 0.02Np Likeness Score: -0.26

References

1. Moore GJ, Oudeman EM, Ko D, Nystrom DM..  (1979)  Synthesis of angiotensin II antagonists containing sarcosine in position 7.,  22  (9): [PMID:490564] [10.1021/jm00195a032]

Source