(2S,3S,4S)-2-((1R)-2-Amino-1-((2S,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-4-methoxytetrahydrofuran-2-yl)-2-oxoethoxy)-3,4-dihydroxy-N-(4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1-yl)benzyl)-3,4-dihydro-2H-pyran-6-carboxamide

ID: ALA4752744

Chembl Id: CHEMBL4752744

PubChem CID: 162652684

Max Phase: Preclinical

Molecular Formula: C36H40F3N5O13

Molecular Weight: 807.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H]1[C@H](O)[C@@H]([C@@H](O[C@H]2OC(C(=O)NCc3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O

Standard InChI:  InChI=1S/C36H40F3N5O13/c1-52-29-27(48)28(55-33(29)44-15-12-25(46)42-35(44)51)30(31(40)49)56-34-26(47)23(45)16-24(54-34)32(50)41-17-18-2-4-19(5-3-18)43-13-10-21(11-14-43)53-20-6-8-22(9-7-20)57-36(37,38)39/h2-9,12,15-16,21,23,26-30,33-34,45,47-48H,10-11,13-14,17H2,1H3,(H2,40,49)(H,41,50)(H,42,46,51)/t23-,26-,27+,28-,29+,30+,33+,34+/m0/s1

Standard InChI Key:  WNYCDECMGYDEDQ-XXRAEKJGSA-N

Alternative Forms

1. Parent:

   

   ALA4752744

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 807.73

Molecular Weight (Monoisotopic): 807.2575

AlogP: -0.09

#Rotatable Bonds: 13

Polar Surface Area: 246.36

Molecular Species: NEUTRAL

HBA: 15

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 4.81

CX LogP: 0.73

CX LogD: 0.73

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.13

Np Likeness Score: 0.10

References

1. Mitachi K,Kansal RG,Hevener KE,Gillman CD,Hussain SM,Yun HG,Miranda-Carboni GA,Glazer ES,Clemons WM,Kurosu M.  (2020)  DPAGT1 Inhibitors of Capuramycin Analogues and Their Antimigratory Activities of Solid Tumors.,  63  (19): [PMID:32886511] [10.1021/acs.jmedchem.0c00545]

Source

Source(1):

• Scientific Literature