2-((S)-((2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yloxy)((2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)-1,4-dimethyl-N-((E)-octadec-9-enyl)-3-oxo-2,3,4,7-tetrahydro-1H-1,4-diazepine-5-carboxamide

ID: ALA4554261

Chembl Id: CHEMBL4554261

PubChem CID: 155556500

Max Phase: Preclinical

Molecular Formula: C40H66N6O11

Molecular Weight: 807.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C/CCCCCCCCNC(=O)C1=CCN(C)[C@@H]([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)C(=O)N1C

Standard InChI:  InChI=1S/C40H66N6O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-42-36(52)26-20-23-44(2)29(37(53)45(26)3)34(57-39-33(51)30(48)27(25-41)55-39)35-31(49)32(50)38(56-35)46-24-21-28(47)43-40(46)54/h11-12,20-21,24,27,29-35,38-39,48-51H,4-10,13-19,22-23,25,41H2,1-3H3,(H,42,52)(H,43,47,54)/b12-11+/t27-,29+,30-,31+,32-,33-,34+,35+,38-,39+/m1/s1

Standard InChI Key:  NOMWWFNMQJFZMM-QARYHURJSA-N

Alternative Forms

1. Parent:

   

   ALA4554261

   ---

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: 807.00

Molecular Weight (Monoisotopic): 806.4790

AlogP: 0.76

#Rotatable Bonds: 23

Polar Surface Area: 242.14

Molecular Species: BASE

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 8.75

CX LogP: 1.69

CX LogD: 0.51

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.06

Np Likeness Score: 0.85

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