ID: ALA61403

Max Phase: Preclinical

Molecular Formula: C45H71N5O10

Molecular Weight: 842.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCC/C=C/C(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)OC(C(C)C)C(C)C(=O)N[C@H]1CCCCN(O)C1=O

Standard InChI:  InChI=1S/C45H71N5O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-28-39(52)49(57)29-22-21-26-36(47-42(54)37-31-59-43(48-37)34-24-18-19-27-38(34)51)45(56)60-40(32(2)3)33(4)41(53)46-35-25-20-23-30-50(58)44(35)55/h17-19,24,27-28,32-33,35-37,40,51,57-58H,5-16,20-23,25-26,29-31H2,1-4H3,(H,46,53)(H,47,54)/b28-17+/t33?,35-,36-,37-,40?/m0/s1

Standard InChI Key:  QODOAEISEUVGCQ-DHXBIBSKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 842.09

Molecular Weight (Monoisotopic): 841.5201

AlogP: 6.76

#Rotatable Bonds: 27

Polar Surface Area: 207.40

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.16

CX Basic pKa: 0.49

CX LogP: 8.55

CX LogD: 8.48

Aromatic Rings: 1

Heavy Atoms: 60

QED Weighted: 0.02

Np Likeness Score: 0.62

References

1. Guo H, Naser SA, Ghobrial G, Phanstiel O..  (2002)  Synthesis and biological evaluation of new citrate-based siderophores as potential probes for the mechanism of iron uptake in mycobacteria.,  45  (10): [PMID:11985473] [10.1021/jm0104522]

Source

Source(1):

• Scientific Literature