Isopropyl (S)-2-[[[[(S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]-quinolin-9-yl]oxy](methoxymethyl)phosphoryl]amino]-propanoate

ID: ALA4068506

PubChem CID: 137632913

Max Phase: Preclinical

Molecular Formula: C30H36N3O9P

Molecular Weight: 613.60

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCc1c2c(nc3ccc(OP(=O)(COC)N[C@@H](C)C(=O)OC(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC

Standard InChI:  InChI=1S/C30H36N3O9P/c1-7-19-20-11-18(42-43(38,15-39-6)32-17(5)28(35)41-16(3)4)9-10-24(20)31-26-21(19)13-33-25(26)12-23-22(27(33)34)14-40-29(36)30(23,37)8-2/h9-12,16-17,37H,7-8,13-15H2,1-6H3,(H,32,38)/t17-,30-,43?/m0/s1

Standard InChI Key:  FQJOVPBQXXPLEJ-SECIKMLOSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4068506

    ---

Associated Targets(non-human)

Canis familiaris (36305 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: 613.60Molecular Weight (Monoisotopic): 613.2189AlogP: 3.75#Rotatable Bonds: 10
Polar Surface Area: 155.28Molecular Species: NEUTRALHBA: 11HBD: 2
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.19CX Basic pKa: 3.80CX LogP: 1.76CX LogD: 1.76
Aromatic Rings: 3Heavy Atoms: 43QED Weighted: 0.20Np Likeness Score: 0.60

References

1. Wei Y, Qiu G, Lei B, Qin L, Chu H, Lu Y, Zhu G, Gao Q, Huang Q, Qian G, Liao P, Luo X, Zhang X, Zhang C, Li Y, Zheng S, Yu Y, Tang P, Ni J, Yan P, Zhou Y, Li P, Huang X, Gong A, Liu J..  (2017)  Oral Delivery of Propofol with Methoxymethylphosphonic Acid as the Delivery Vehicle.,  60  (20): [PMID:28968087] [10.1021/acs.jmedchem.7b01133]

Source