(2S,3S,4S)-2-((1R)-2-Amino-1-((2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-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: ALA4745198

Chembl Id: CHEMBL4745198

PubChem CID: 162648436

Max Phase: Preclinical

Molecular Formula: C35H38F3N5O13

Molecular Weight: 793.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H](O[C@H]1OC(C(=O)NCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)=C[C@H](O)[C@@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C35H38F3N5O13/c36-35(37,38)56-21-7-5-19(6-8-21)52-20-9-12-42(13-10-20)18-3-1-17(2-4-18)16-40-31(50)23-15-22(44)25(46)33(53-23)55-29(30(39)49)28-26(47)27(48)32(54-28)43-14-11-24(45)41-34(43)51/h1-8,11,14-15,20,22,25-29,32-33,44,46-48H,9-10,12-13,16H2,(H2,39,49)(H,40,50)(H,41,45,51)/t22-,25-,26-,27+,28-,29+,32+,33+/m0/s1

Standard InChI Key:  ISDMOEOYNOKVHM-GSVSWPKUSA-N

Alternative Forms

1. Parent:

   

   ALA4745198

   ---

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: 793.71

Molecular Weight (Monoisotopic): 793.2418

AlogP: -0.75

#Rotatable Bonds: 12

Polar Surface Area: 257.36

Molecular Species: NEUTRAL

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 4.81

CX LogP: 0.09

CX LogD: 0.09

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.12

Np Likeness Score: 0.07

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