1-((2R,3R,4S,5S)-5-((S)-1-((2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yloxy)-2-(4-(10-(4-benzoylphenoxy)decyl)-1H-1,2,3-triazol-1-yl)ethyl)-3,4-dihydroxytetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

ID: ALA4524781

Chembl Id: CHEMBL4524781

PubChem CID: 155538751

Max Phase: Preclinical

Molecular Formula: C40H52N6O11

Molecular Weight: 792.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C40H52N6O11/c41-22-29-33(49)36(52)39(55-29)56-30(37-34(50)35(51)38(57-37)46-20-19-31(47)42-40(46)53)24-45-23-27(43-44-45)14-10-5-3-1-2-4-6-11-21-54-28-17-15-26(16-18-28)32(48)25-12-8-7-9-13-25/h7-9,12-13,15-20,23,29-30,33-39,49-52H,1-6,10-11,14,21-22,24,41H2,(H,42,47,53)/t29-,30+,33-,34+,35-,36-,37-,38-,39+/m1/s1

Standard InChI Key:  GYXPLPKVEMRZIW-VSUYVWOUSA-N

Alternative Forms

1. Parent:

   

   ALA4524781

   ---

2. Alternative Forms:

   

   ALA4524781

   ---

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: 792.89

Molecular Weight (Monoisotopic): 792.3694

AlogP: 1.21

#Rotatable Bonds: 21

Polar Surface Area: 246.50

Molecular Species: BASE

HBA: 16

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 8.75

CX LogP: 2.70

CX LogD: 1.59

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.05

Np Likeness Score: 0.25

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