ID: ALA4745217

Max Phase: Preclinical

Molecular Formula: C41H59N7O13

Molecular Weight: 857.96

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCOCCOCC(=O)NC(CCC(=O)NCc1c(O)c(=O)cc(C)n1C)(CCC(=O)NCc1c(O)c(=O)cc(C)n1C)CCC(=O)NCc1c(O)c(=O)cc(C)n1C

Standard InChI:  InChI=1S/C41H59N7O13/c1-25-18-31(49)38(56)28(46(25)4)21-42-34(52)8-11-41(45-37(55)24-61-17-16-60-15-14-59-7,12-9-35(53)43-22-29-39(57)32(50)19-26(2)47(29)5)13-10-36(54)44-23-30-40(58)33(51)20-27(3)48(30)6/h18-20,56-58H,8-17,21-24H2,1-7H3,(H,42,52)(H,43,53)(H,44,54)(H,45,55)

Standard InChI Key:  JBTOHDBGEACFKS-UHFFFAOYSA-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: 857.96

Molecular Weight (Monoisotopic): 857.4171

AlogP: -0.05

#Rotatable Bonds: 24

Polar Surface Area: 270.78

Molecular Species: NEUTRAL

HBA: 16

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.88

CX Basic pKa:

CX LogP: -1.97

CX LogD: -1.97

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: -0.34

References

1. Jiang X,Zhou T,Bai R,Xie Y.  (2020)  Hydroxypyridinone-Based Iron Chelators with Broad-Ranging Biological Activities.,  63  (23.0): [PMID:33023291] [10.1021/acs.jmedchem.0c01480]

Source

Source(1):

• Scientific Literature