ID: ALA3335397

Max Phase: Preclinical

Molecular Formula: C97H157N27O23S

Molecular Weight: 2101.56

Molecule Type: Protein

Associated Items:

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C97H157N27O23S/c1-53(2)47-66(114-81(133)63(32-21-42-107-97(104)105)110-83(135)65(38-46-148-9)113-91(143)74-35-24-45-124(74)95(147)77(55(5)6)120-93(145)78(56(7)126)121-84(136)64(36-37-75(100)128)112-90(142)72-33-22-43-122(72)57(8)127)85(137)111-62(31-20-41-106-96(102)103)80(132)109-61(30-17-19-40-99)82(134)118-70(48-54(3)4)94(146)123-44-23-34-73(123)92(144)117-69(51-76(129)130)88(140)119-71(52-125)89(141)116-68(50-59-27-14-11-15-28-59)87(139)115-67(49-58-25-12-10-13-26-58)86(138)108-60(79(101)131)29-16-18-39-98/h10-15,25-28,53-56,60-74,77-78,125-126H,16-24,29-52,98-99H2,1-9H3,(H2,100,128)(H2,101,131)(H,108,138)(H,109,132)(H,110,135)(H,111,137)(H,112,142)(H,113,143)(H,114,133)(H,115,139)(H,116,141)(H,117,144)(H,118,134)(H,119,140)(H,120,145)(H,121,136)(H,129,130)(H4,102,103,106)(H4,104,105,107)/t56-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,77+,78+/m1/s1

Standard InChI Key:  PJKXQQOYYXMTKO-GHMDHZBMSA-N

Associated Targets(Human)

YAP1 Tchem Transcriptional coactivator YAP1/Transcriptional enhancer factor TEF-1 (57 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: 2101.56Molecular Weight (Monoisotopic): 2100.1666AlogP: #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. Zhang Z, Lin Z, Zhou Z, Shen HC, Yan SF, Mayweg AV, Xu Z, Qin N, Wong JC, Zhang Z, Rong Y, Fry DC, Hu T..  (2014)  Structure-Based Design and Synthesis of Potent Cyclic Peptides Inhibiting the YAP-TEAD Protein-Protein Interaction.,  (9): [PMID:25221655] [10.1021/ml500160m]

Source