ID: ALA5271333

Max Phase: Preclinical

Molecular Formula: C34H53N9O12

Molecular Weight: 779.85

Associated Items:

Representations

Canonical SMILES:  C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CCCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CO)C(=O)N1C

Standard InChI:  InChI=1S/C34H53N9O12/c1-18(47)27-33(54)42-25(17-46)31(52)38-21(30(51)41-24(16-45)32(53)40-23(28(36)49)14-19-8-4-3-5-9-19)10-6-7-13-37-26(48)12-11-22(34(55)43(27)2)39-29(50)20(35)15-44/h3-5,8-9,18,20-25,27,44-47H,6-7,10-17,35H2,1-2H3,(H2,36,49)(H,37,48)(H,38,52)(H,39,50)(H,40,53)(H,41,51)(H,42,54)/t18-,20+,21+,22+,23+,24+,25+,27+/m1/s1

Standard InChI Key:  RRMXLZSKXHXGTC-HWGVGNKJSA-N

Associated Targets(non-human)

Splenocyte 1641 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 779.85Molecular Weight (Monoisotopic): 779.3814AlogP: -6.27#Rotatable Bonds: 13
Polar Surface Area: 344.94Molecular Species: NEUTRALHBA: 13HBD: 12
#RO5 Violations: 3HBA (Lipinski): 21HBD (Lipinski): 14#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.49CX Basic pKa: 7.55CX LogP: -6.94CX LogD: -7.32
Aromatic Rings: 1Heavy Atoms: 55QED Weighted: 0.09Np Likeness Score: 0.61

References

1. Wu C, Cao X, Zhang X..  (2021)  VISTA inhibitors in cancer immunotherapy: a short perspective on recent progresses.,  12  (10.0): [PMID:34778768] [10.1039/D1MD00185J]

Source