ID: ALA4466734

Max Phase: Preclinical

Molecular Formula: C39H67N5O12

Molecular Weight: 797.99

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCC[C@H]1CN(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)N(C)[C@@H]1C(=O)O

Standard InChI:  InChI=1S/C39H67N5O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-23-42(2)28(35(50)43(3)27(24)37(51)52)33(56-38-32(49)29(46)25(22-40)54-38)34-30(47)31(48)36(55-34)44-21-20-26(45)41-39(44)53/h20-21,24-25,27-34,36,38,46-49H,4-19,22-23,40H2,1-3H3,(H,51,52)(H,41,45,53)/t24-,25+,27-,28-,29+,30-,31+,32+,33-,34-,36+,38-/m0/s1

Standard InChI Key:  GERCPLXZNIROKC-PUWYXTMPSA-N

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

Properties

Molecular Weight: 797.99

Molecular Weight (Monoisotopic): 797.4786

AlogP: 1.05

#Rotatable Bonds: 23

Polar Surface Area: 250.34

Molecular Species: ZWITTERION

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.47

CX Basic pKa: 8.75

CX LogP: 0.36

CX LogD: 0.05

Aromatic Rings: 1

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: 1.05

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]

2. Dhanda G, Sarkar P, Samaddar S, Haldar J..  (2019)  Battle against Vancomycin-Resistant Bacteria: Recent Developments in Chemical Strategies.,  62  (7.0): [PMID:30404451] [10.1021/acs.jmedchem.8b01093]

Source

Source(1):

• Scientific Literature