4-((2S,3S)-1-amino-3-((2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yloxy)-3-((2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)-1-oxopropan-2-ylamino)-N-(4-(4-(4-(trifluoromethoxy)phenoxy)piperidin-1-yl)benzyl)butanamide

ID: ALA4776441

Chembl Id: CHEMBL4776441

PubChem CID: 162395534

Max Phase: Preclinical

Molecular Formula: C39H50F3N7O13

Molecular Weight: 881.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCC(=O)NCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)C(N)=O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C39H50F3N7O13/c40-39(41,42)62-24-9-7-22(8-10-24)58-23-11-15-48(16-12-23)21-5-3-20(4-6-21)19-46-26(50)2-1-14-45-28(35(44)56)33(61-37-32(55)29(52)25(18-43)59-37)34-30(53)31(54)36(60-34)49-17-13-27(51)47-38(49)57/h3-10,13,17,23,25,28-34,36-37,45,52-55H,1-2,11-12,14-16,18-19,43H2,(H2,44,56)(H,46,50)(H,47,51,57)/t25-,28+,29-,30+,31-,32-,33+,34+,36-,37+/m1/s1

Standard InChI Key:  XXRKRPJUCVNNCH-AMFJOBICSA-N

Alternative Forms

1. Parent:

   

   ALA4776441

   ---

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: 881.86

Molecular Weight (Monoisotopic): 881.3419

AlogP: -1.57

#Rotatable Bonds: 18

Polar Surface Area: 295.41

Molecular Species: BASE

HBA: 17

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 8.81

CX LogP: -1.08

CX LogD: -2.88

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.07

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