(S)-2-{(S)-2-[2-(3-Acetylamino-2-benzyloxy-5-hydroxy-6-hydroxymethyl-tetrahydro-pyran-4-yloxy)-acetylamino]-propionylamino}-pentanedioic acid 1-amide 5-{[2-(12-oxo-10,12-dihydro-isoindolo[1,2-b]quinazolin-8-ylcarbamoyl)-ethyl]-amide}

ID: ALA435730

PubChem CID: 44386736

Max Phase: Preclinical

Molecular Formula: C43H50N8O12

Molecular Weight: 870.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O

Standard InChI:  InChI=1S/C43H50N8O12/c1-23(46-35(56)22-61-38-36(47-24(2)53)43(63-32(20-52)37(38)57)62-21-25-8-4-3-5-9-25)41(59)50-31(39(44)58)14-15-33(54)45-17-16-34(55)48-27-12-13-30-26(18-27)19-51-40(49-30)28-10-6-7-11-29(28)42(51)60/h3-13,18,23,31-32,36-38,43,52,57H,14-17,19-22H2,1-2H3,(H2,44,58)(H,45,54)(H,46,56)(H,47,53)(H,48,55)(H,50,59)/t23-,31-,32?,36?,37?,38?,43?/m0/s1

Standard InChI Key:  RHGQWERMNCHQPP-GDTDHPIESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA435730

   (2S)-2-[[(2S)-2-[[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[3-oxo-3-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]propyl]pentanediamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 870.92

Molecular Weight (Monoisotopic): 870.3548

AlogP: -0.38

#Rotatable Bonds: 19

Polar Surface Area: 289.41

Molecular Species: NEUTRAL

HBA: 13

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.61

CX Basic pKa: 4.02

CX LogP: -1.64

CX LogD: -1.64

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: -0.10

References

1. Dzierzbicka K, Trzonkowski P, Sewerynek P, Myśliwski A..  (2003)  Synthesis and cytotoxic activity of conjugates of muramyl and normuramyl dipeptides with batracylin derivatives.,  46  (6): [PMID:12620074] [10.1021/jm021067v]

Source

Source(1):

• Scientific Literature