ID: ALA5196075

Max Phase: Preclinical

Molecular Formula: C40H70N12O15S3

Molecular Weight: 1055.27

Associated Items:

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O

Standard InChI:  InChI=1S/C40H70N12O15S3/c1-16(2)11-23-34(60)51-30(20(6)55)39(65)52-29(19(5)54)38(64)49-26(40(66)67)15-70-69-14-25(48-32(58)21(42)13-68)36(62)45-22(9-7-8-10-41)33(59)47-24(12-27(43)56)35(61)50-28(18(4)53)37(63)44-17(3)31(57)46-23/h16-26,28-30,53-55,68H,7-15,41-42H2,1-6H3,(H2,43,56)(H,44,63)(H,45,62)(H,46,57)(H,47,59)(H,48,58)(H,49,64)(H,50,61)(H,51,60)(H,52,65)(H,66,67)/t17-,18+,19+,20+,21-,22-,23-,24-,25-,26-,28-,29-,30-/m0/s1

Standard InChI Key:  FFRNBDGZFKDTON-IOVKSICWSA-N

Associated Targets(Human)

NUGC-4 61 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MKN-45 2102 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HGC-27 1452 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: 1055.27Molecular Weight (Monoisotopic): 1054.4246AlogP: #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. Chen X, Liu F, Yu X, Li L, Yan J, Chen X, Liu Q, Liu B..  (2022)  An auristatin-based peptide-drug conjugate targeting Kita-Kyushu lung cancer antigen 1 for precision chemoradiotherapy in gastric cancer.,  241  [PMID:35932567] [10.1016/j.ejmech.2022.114617]

Source