(2S,3S,4S)-2-((1R)-2-Amino-1-((2S,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dimethoxytetrahydrofuran-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: ALA4744438

Chembl Id: CHEMBL4744438

PubChem CID: 162647799

Max Phase: Preclinical

Molecular Formula: C37H42F3N5O13

Molecular Weight: 821.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[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(N)=O

Standard InChI:  InChI=1S/C37H42F3N5O13/c1-52-28-29(56-34(31(28)53-2)45-16-13-26(47)43-36(45)51)30(32(41)49)57-35-27(48)24(46)17-25(55-35)33(50)42-18-19-3-5-20(6-4-19)44-14-11-22(12-15-44)54-21-7-9-23(10-8-21)58-37(38,39)40/h3-10,13,16-17,22,24,27-31,34-35,46,48H,11-12,14-15,18H2,1-2H3,(H2,41,49)(H,42,50)(H,43,47,51)/t24-,27-,28+,29-,30+,31+,34+,35+/m0/s1

Standard InChI Key:  HMPNVTQYZVZWIF-GGHRAOLWSA-N

Alternative Forms

1. Parent:

   

   ALA4744438

   ---

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: 821.76

Molecular Weight (Monoisotopic): 821.2731

AlogP: 0.56

#Rotatable Bonds: 14

Polar Surface Area: 235.36

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 4.81

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.15

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