Actinomycin D analogue

ID: ALA2369550

Chembl Id: CHEMBL2369550

PubChem CID: 73348413

Max Phase: Preclinical

Molecular Formula: C64H90N12O16

Molecular Weight: 1283.49

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)[C@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H]([C@H](C)CC)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N[C@H]([C@H](C)CC)C(=O)O[C@@H]5C)ccc(C)c4oc-3c(C)c(=O)c2N)[C@@H](C)OC1=O

Standard InChI:  InChI=1S/C64H90N12O16/c1-15-29(5)44-61(86)75-25-19-21-38(75)59(84)73(13)27-40(77)66-46(31(7)17-3)63(88)90-35(11)48(57(82)69-44)71-55(80)37-24-23-33(9)53-50(37)68-51-42(43(65)52(79)34(10)54(51)92-53)56(81)72-49-36(12)91-64(89)47(32(8)18-4)67-41(78)28-74(14)60(85)39-22-20-26-76(39)62(87)45(30(6)16-2)70-58(49)83/h23-24,29-32,35-36,38-39,44-49H,15-22,25-28,65H2,1-14H3,(H,66,77)(H,67,78)(H,69,82)(H,70,83)(H,71,80)(H,72,81)/t29-,30-,31-,32-,35-,36-,38+,39+,44-,45-,46-,47-,48+,49+/m1/s1

Standard InChI Key:  JYGSUMQCBWGNON-ZMUULUBKSA-N

Associated Targets(non-human)

Grb2 Growth factor receptor-bound protein 2 (49 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
B104 (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Calculated Properties

Molecular Weight: 1283.49Molecular Weight (Monoisotopic): 1282.6598AlogP: #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. Kim HK, Nam JY, Han MY, Son KH, Choi JD, Kwon BM, Takusagawa HL, Huang Y, Takusagawa F..  (2000)  Natural and synthetic analogues of actinomycin D as Grb2-SH2 domain blockers.,  10  (13): [PMID:10888331] [10.1016/s0960-894x(00)00258-4]

Source