(2S,3S,4S)-2-((R)-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-((S)-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

ID: ALA4797442

Chembl Id: CHEMBL4797442

PubChem CID: 122206415

Max Phase: Preclinical

Molecular Formula: C24H33N5O12

Molecular Weight: 583.55

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)N[C@H]2CCCCNC2=O)=C[C@H](O)[C@@H]1O)C(N)=O

Standard InChI:  InChI=1S/C24H33N5O12/c1-37-15-16(40-22(18(15)38-2)29-8-6-13(31)28-24(29)36)17(19(25)33)41-23-14(32)11(30)9-12(39-23)21(35)27-10-5-3-4-7-26-20(10)34/h6,8-11,14-18,22-23,30,32H,3-5,7H2,1-2H3,(H2,25,33)(H,26,34)(H,27,35)(H,28,31,36)/t10-,11-,14-,15+,16-,17+,18+,22+,23+/m0/s1

Standard InChI Key:  XTVVZNAZDZTTIE-AVJOAVJHSA-N

Alternative Forms

1. Parent:

   

   ALA4797442

   ---

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: 583.55

Molecular Weight (Monoisotopic): 583.2126

AlogP: -3.92

#Rotatable Bonds: 9

Polar Surface Area: 242.76

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: ┄

CX LogP: -3.58

CX LogD: -3.59

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: 0.79

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