N-(1-(4-(2-(2-(6-methylbenzo[d]thiazol-2-ylamino)-2-oxoethylthio)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)phenyl)-3-oxo-6,9,12-trioxa-2-azatetradecan-14-yl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide

ID: ALA1256145

Chembl Id: CHEMBL1256145

PubChem CID: 25093487

Max Phase: Preclinical

Molecular Formula: C42H52N8O8S4

Molecular Weight: 925.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccc(CNC(=O)CCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc3)SCC4)sc2c1

Standard InChI:  InChI=1S/C42H52N8O8S4/c1-26-6-11-29-33(22-26)62-41(46-29)48-36(53)25-61-42-47-30-13-21-59-38(30)39(54)50(42)28-9-7-27(8-10-28)23-44-35(52)12-15-56-17-19-58-20-18-57-16-14-43-34(51)5-3-2-4-32-37-31(24-60-32)45-40(55)49-37/h6-11,22,31-32,37H,2-5,12-21,23-25H2,1H3,(H,43,51)(H,44,52)(H2,45,49,55)(H,46,48,53)/t31-,32-,37-/m0/s1

Standard InChI Key:  HMZPGQXTSPWJQX-WXLVEAMESA-N

Alternative Forms

1. Parent:

   

   ALA1256145

   N-(6-Methylbenzo[d]thiazol-2-yl)-2-(4-oxo-3-(4-(12-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)-4,7,10-trioxadodecanamidomethyl)phenyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-ylthio)acetamide

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: 925.19

Molecular Weight (Monoisotopic): 924.2791

AlogP: 4.43

#Rotatable Bonds: 24

Polar Surface Area: 203.90

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.82

CX Basic pKa: ┄

CX LogP: 3.45

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.03

Np Likeness Score: -1.76

References

1. Chen B, Dodge ME, Tang W, Lu J, Ma Z, Fan CW, Wei S, Hao W, Kilgore J, Williams NS, Roth MG, Amatruda JF, Chen C, Lum L..  (2009)  Small molecule-mediated disruption of Wnt-dependent signaling in tissue regeneration and cancer.,  5  (2): [PMID:19125156] [10.1038/nchembio.137]

Source

Source(1):

• Scientific Literature