ID: ALA4074308

Max Phase: Preclinical

Molecular Formula: C79H117N23O19S2

Molecular Weight: 1757.08

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C79H117N23O19S2/c1-44(2)35-50-67(111)98-56-43-123-122-42-55(97-65(109)47(22-11-29-85-78(81)82)89-61(104)39-87-64(108)52(38-63(106)107)94-73(117)58-25-14-31-99(58)75(119)53(95-70(56)114)37-46-19-7-4-8-20-46)69(113)91-48(21-9-10-28-80)66(110)92-49(23-12-30-86-79(83)84)74(118)102-34-16-27-60(102)77(121)101-33-13-24-57(101)71(115)88-40-62(105)90-51(36-45-17-5-3-6-18-45)68(112)96-54(41-103)76(120)100-32-15-26-59(100)72(116)93-50/h3-8,17-20,44,47-60,103H,9-16,21-43,80H2,1-2H3,(H,87,108)(H,88,115)(H,89,104)(H,90,105)(H,91,113)(H,92,110)(H,93,116)(H,94,117)(H,95,114)(H,96,112)(H,97,109)(H,98,111)(H,106,107)(H4,81,82,85)(H4,83,84,86)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

Standard InChI Key:  FMMXTAQMJSANQF-YCTCJDRNSA-N

Associated Targets(Human)

Serum 1292 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HeLa 62764 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bradykinin B1 receptor 1859 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Trypsin I 1205 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 1757.08Molecular Weight (Monoisotopic): 1755.8338AlogP: #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. Qiu Y, Taichi M, Wei N, Yang H, Luo KQ, Tam JP..  (2017)  An Orally Active Bradykinin B1 Receptor Antagonist Engineered as a Bifunctional Chimera of Sunflower Trypsin Inhibitor.,  60  (1): [PMID:27977181] [10.1021/acs.jmedchem.6b01011]

Source