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

ID: ALA435905

PubChem CID: 44386937

Max Phase: Preclinical

Molecular Formula: C46H56N8O12

Molecular Weight: 913.00

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)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O

Standard InChI:  InChI=1S/C46H56N8O12/c1-26(49-38(59)25-64-41-39(50-27(2)56)46(66-35(23-55)40(41)60)65-24-28-11-5-3-6-12-28)44(62)53-34(42(47)61)18-19-36(57)48-20-10-4-7-15-37(58)51-30-16-17-33-29(21-30)22-54-43(52-33)31-13-8-9-14-32(31)45(54)63/h3,5-6,8-9,11-14,16-17,21,26,34-35,39-41,46,55,60H,4,7,10,15,18-20,22-25H2,1-2H3,(H2,47,61)(H,48,57)(H,49,59)(H,50,56)(H,51,58)(H,53,62)/t26-,34-,35?,39?,40?,41?,46?/m0/s1

Standard InChI Key:  GWQWQCJJTXJODG-FOVZPGENSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA435905

   (2S)-2-[[(2S)-2-[[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]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: 913.00

Molecular Weight (Monoisotopic): 912.4018

AlogP: 0.79

#Rotatable Bonds: 22

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: 11.66

CX Basic pKa: 4.02

CX LogP: -0.46

CX LogD: -0.46

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: -0.02

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