(tetradec-11-enyl) 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-3-oxo-2,3,4,7-tetrahydro-1H-1,4-diazepine-5-carboxylate

ID: ALA4467670

Chembl Id: CHEMBL4467670

PubChem CID: 155532840

Max Phase: Preclinical

Molecular Formula: C36H57N5O12

Molecular Weight: 751.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC/C=C/CCCCCCCCCCOC(=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/C36H57N5O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-50-34(48)22-16-18-39(2)25(32(47)40(22)3)30(53-35-29(46)26(43)23(21-37)51-35)31-27(44)28(45)33(52-31)41-19-17-24(42)38-36(41)49/h5-6,16-17,19,23,25-31,33,35,43-46H,4,7-15,18,20-21,37H2,1-3H3,(H,38,42,49)/b6-5+/t23-,25+,26-,27+,28-,29-,30+,31+,33-,35+/m1/s1

Standard InChI Key:  OZQFFDSTBHAPFS-WNZRTGSMSA-N

Alternative Forms

1. Parent:

   

   ALA4467670

   ---

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: 751.87

Molecular Weight (Monoisotopic): 751.4004

AlogP: -0.38

#Rotatable Bonds: 19

Polar Surface Area: 239.34

Molecular Species: BASE

HBA: 15

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: 0.87

CX LogD: -0.26

Aromatic Rings: 1

Heavy Atoms: 53

QED Weighted: 0.06

Np Likeness Score: 1.09

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