(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl (1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl butanedioate

ID: ALA3581049

Chembl Id: CHEMBL3581049

PubChem CID: 122178617

Max Phase: Preclinical

Molecular Formula: C42H49N3O12

Molecular Weight: 787.86

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@@]1(OC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1

Standard InChI:  InChI=1S/C42H49N3O12/c1-7-41(54-34(48)13-12-33(47)52-37-22(3)28-9-8-21(2)27-14-15-40(4)55-39(53-37)42(27,28)57-56-40)29-17-31-35-23(18-45(31)36(49)26(29)20-51-38(41)50)16-24-25(19-44(5)6)32(46)11-10-30(24)43-35/h10-11,16-17,21-22,27-28,37,39,46H,7-9,12-15,18-20H2,1-6H3/t21-,22-,27+,28+,37-,39-,40-,41+,42-/m1/s1

Standard InChI Key:  OCUGYDCHUBJKPJ-DYXCSHHFSA-N

Alternative Forms

  1. Parent:

    ALA3581049

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Associated Targets(Human)

SMMC-7721 (5516 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TF Tbio Serotransferrin (88 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (6361 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALB Serum albumin (1163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 787.86Molecular Weight (Monoisotopic): 787.3316AlogP: 4.93#Rotatable Bonds: 8
Polar Surface Area: 174.18Molecular Species: BASEHBA: 15HBD: 1
#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.00CX Basic pKa: 9.75CX LogP: 3.44CX LogD: 2.85
Aromatic Rings: 3Heavy Atoms: 57QED Weighted: 0.14Np Likeness Score: 1.96

References

1. Li Q, Wang W, Liu Y, Lian B, Zhu Q, Yao L, Liu T..  (2015)  The biological characteristics of a novel camptothecin-artesunate conjugate.,  25  (1): [PMID:25453788] [10.1016/j.bmcl.2014.10.048]

Source