ID: ALA3349467

Max Phase: Preclinical

Molecular Formula: C45H69N9O12S2

Molecular Weight: 992.23

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O

Standard InChI:  InChI=1S/C45H69N9O12S2/c1-5-25(2)36-41(62)52-37(26(3)55)42(63)49-30(22-34(47)57)38(59)50-31(43(64)54-20-10-12-32(54)39(60)48-29(44(65)66)11-9-19-46)24-67-68-45(17-7-6-8-18-45)23-35(58)53(4)33(40(61)51-36)21-27-13-15-28(56)16-14-27/h13-16,25-26,29-33,36-37,55-56H,5-12,17-24,46H2,1-4H3,(H2,47,57)(H,48,60)(H,49,63)(H,50,59)(H,51,61)(H,52,62)(H,65,66)/t25-,26+,29-,30-,31+,32-,33-,36-,37-/m0/s1

Standard InChI Key:  XYAQUABLEDHOGT-SBVBAWPFSA-N

Associated Targets(non-human)

Oxytocin receptor 839 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Rattus norvegicus 775804 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vasopressin V1a receptor 612 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vasopressin V2 receptor 776 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: 992.23Molecular Weight (Monoisotopic): 991.4507AlogP: -0.21#Rotatable Bonds: 14
Polar Surface Area: 332.99Molecular Species: ZWITTERIONHBA: 14HBD: 10
#RO5 Violations: 3HBA (Lipinski): 21HBD (Lipinski): 12#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.61CX Basic pKa: 10.04CX LogP: -3.57CX LogD: -3.57
Aromatic Rings: 1Heavy Atoms: 68QED Weighted: 0.11Np Likeness Score: 0.99

References

1. Manning M, Cheng LL, Klis WA, Balaspiri L, Olma A, Sawyer WH, Wo NC, Chan WY..  (1995)  Effects of a D-Cys6/L-Cys6 interchange in nonselective and selective vasopressin and oxytocin antagonists.,  38  (10): [PMID:7752199] [10.1021/jm00010a020]

Source