Actinomycin D analogue

ID: ALA2372240

Chembl Id: CHEMBL2372240

PubChem CID: 73347160

Max Phase: Preclinical

Molecular Formula: C68H82N12O16

Molecular Weight: 1323.47

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@@H](Cc5ccccc5)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@@H](Cc3ccccc3)C(=O)O[C@@H]2C)c(N)c1=O

Standard InChI:  InChI=1S/C68H82N12O16/c1-33(2)50-65(90)79-27-17-23-44(79)63(88)77(9)31-46(81)70-42(29-39-19-13-11-14-20-39)67(92)94-37(7)52(61(86)73-50)75-59(84)41-26-25-35(5)57-54(41)72-55-48(49(69)56(83)36(6)58(55)96-57)60(85)76-53-38(8)95-68(93)43(30-40-21-15-12-16-22-40)71-47(82)32-78(10)64(89)45-24-18-28-80(45)66(91)51(34(3)4)74-62(53)87/h11-16,19-22,25-26,33-34,37-38,42-45,50-53H,17-18,23-24,27-32,69H2,1-10H3,(H,70,81)(H,71,82)(H,73,86)(H,74,87)(H,75,84)(H,76,85)/t37-,38-,42+,43+,44+,45+,50-,51-,52+,53+/m1/s1

Standard InChI Key:  STAMNQXBKVWSMT-IDCPTQHSSA-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: 1323.47Molecular Weight (Monoisotopic): 1322.5972AlogP: #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