1-((2R,3R,4S,5S)-5-((S)-1-((2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yloxy)-2-(1-(9-aminononyl)-1H-1,2,3-triazol-4-yl)ethyl)-3,4-dihydroxytetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

ID: ALA4462457

Chembl Id: CHEMBL4462457

PubChem CID: 155529166

Max Phase: Preclinical

Molecular Formula: C26H43N7O9

Molecular Weight: 597.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCCCCCCCn1cc(C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)nn1

Standard InChI:  InChI=1S/C26H43N7O9/c27-9-6-4-2-1-3-5-7-10-32-14-15(30-31-32)12-16(40-25-22(38)19(35)17(13-28)41-25)23-20(36)21(37)24(42-23)33-11-8-18(34)29-26(33)39/h8,11,14,16-17,19-25,35-38H,1-7,9-10,12-13,27-28H2,(H,29,34,39)/t16-,17+,19+,20-,21+,22+,23+,24+,25+/m0/s1

Standard InChI Key:  YGFRGUXMDIPVQK-RXIFILBFSA-N

Alternative Forms

1. Parent:

   

   ALA4462457

   ---

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: 597.67

Molecular Weight (Monoisotopic): 597.3122

AlogP: -2.53

#Rotatable Bonds: 16

Polar Surface Area: 246.22

Molecular Species: BASE

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.58

CX Basic pKa: 10.33

CX LogP: -2.40

CX LogD: -5.51

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: 0.54

References

1. Patel B, Ryan P, Makwana V, Zunk M, Rudrawar S, Grant G..  (2019)  Caprazamycins: Promising lead structures acting on a novel antibacterial target MraY.,  171  [PMID:30933853] [10.1016/j.ejmech.2019.01.071]

Source

Source(1):

• Scientific Literature