ID: ALA82076

Max Phase: Preclinical

Molecular Formula: C31H34N4O10

Molecular Weight: 622.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1OC(c2cccc(O)c2O)=NC1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O

Standard InChI:  InChI=1S/C31H34N4O10/c1-17-24(34-30(45-17)20-9-4-12-23(38)27(20)41)31(44)35(15-5-13-32-28(42)18-7-2-10-21(36)25(18)39)16-6-14-33-29(43)19-8-3-11-22(37)26(19)40/h2-4,7-12,17,24,36-41H,5-6,13-16H2,1H3,(H,32,42)(H,33,43)/t17-,24?/m0/s1

Standard InChI Key:  LHJFXHHBUCCXIF-KEJDIYNNSA-N

Molecule Features

Natural Product: Yes

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: 622.63

Molecular Weight (Monoisotopic): 622.2275

AlogP: 1.92

#Rotatable Bonds: 12

Polar Surface Area: 221.48

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.98

CX Basic pKa:

CX LogP: 3.56

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: -0.19

References

1. Bergeron RJ, Xin MG, Weimar WR, Smith RE, Wiegand J..  (2001)  Significance of asymmetric sites in choosing siderophores as deferration agents.,  44  (15): [PMID:11448229] [10.1021/jm010019s]

Source

Source(1):

• Scientific Literature