(2R)-2-(((2S,3S,4S)-3,4-Dihydroxy-6-(((4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1-yl)benzyl)amino)-methyl)-3,4-dihydro-2H-pyran-2-yl)oxy)-2-((2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)acetamide

ID: ALA4741047

Chembl Id: CHEMBL4741047

PubChem CID: 162645749

Max Phase: Preclinical

Molecular Formula: C36H42F3N5O12

Molecular Weight: 793.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(CNCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)=C[C@H](O)[C@@H]1O)C(N)=O

Standard InChI:  InChI=1S/C36H42F3N5O12/c1-51-29-28(48)33(44-15-12-26(46)42-35(44)50)54-30(29)31(32(40)49)55-34-27(47)25(45)16-24(53-34)18-41-17-19-2-4-20(5-3-19)43-13-10-22(11-14-43)52-21-6-8-23(9-7-21)56-36(37,38)39/h2-9,12,15-16,22,25,27-31,33-34,41,45,47-48H,10-11,13-14,17-18H2,1H3,(H2,40,49)(H,42,46,50)/t25-,27-,28+,29-,30-,31+,33+,34+/m0/s1

Standard InChI Key:  KERBDUQVLFTAJN-SSOKPICUSA-N

Alternative Forms

1. Parent:

   

   ALA4741047

   ---

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: 793.75

Molecular Weight (Monoisotopic): 793.2782

AlogP: 0.38

#Rotatable Bonds: 14

Polar Surface Area: 229.29

Molecular Species: NEUTRAL

HBA: 15

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 7.86

CX LogP: 1.06

CX LogD: 0.57

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.13

Np Likeness Score: 0.21

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