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

ID: ALA177318

PubChem CID: 44386270

Max Phase: Preclinical

Molecular Formula: C41H47N7O11

Molecular Weight: 813.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O

Standard InChI:  InChI=1S/C41H47N7O11/c1-21(43-39(55)22(2)58-35-33(44-23(3)50)41(59-31(19-49)34(35)52)57-20-24-9-5-4-6-10-24)38(54)47-30(36(42)53)15-16-32(51)45-26-13-14-29-25(17-26)18-48-37(46-29)27-11-7-8-12-28(27)40(48)56/h4-14,17,21-22,30-31,33-35,41,49,52H,15-16,18-20H2,1-3H3,(H2,42,53)(H,43,55)(H,44,50)(H,45,51)(H,47,54)/t21-,22?,30-,31?,33?,34?,35?,41?/m0/s1

Standard InChI Key:  NYCXUNMUYOFJBL-FUKUKNGHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA177318

   (2S)-2-[[(2S)-2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoyl]amino]-N'-(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)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: 813.86

Molecular Weight (Monoisotopic): 813.3334

AlogP: 0.50

#Rotatable Bonds: 16

Polar Surface Area: 260.31

Molecular Species: NEUTRAL

HBA: 12

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.56

CX Basic pKa: 4.02

CX LogP: -0.21

CX LogD: -0.21

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.10

Np Likeness Score: 0.18

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