ID: ALA2069616

Max Phase: Preclinical

Molecular Formula: C39H51N3O7

Molecular Weight: 673.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1)[C@@H](C)CC

Standard InChI:  InChI=1S/C39H51N3O7/c1-6-8-22-40-35(44)24-34(43)33(23-26(3)4)41-38(46)36(27(5)7-2)42-37(45)29-14-18-31(19-15-29)49-32-20-16-30(17-21-32)39(47)48-25-28-12-10-9-11-13-28/h9-21,26-27,33-34,36,43H,6-8,22-25H2,1-5H3,(H,40,44)(H,41,46)(H,42,45)/t27-,33-,34-,36-/m0/s1

Standard InChI Key:  CBZRWHXGUQIKAE-SDWZQKNDSA-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: 673.85

Molecular Weight (Monoisotopic): 673.3727

AlogP: 6.18

#Rotatable Bonds: 19

Polar Surface Area: 143.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.72

CX Basic pKa:

CX LogP: 6.57

CX LogD: 6.57

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.09

Np Likeness Score: -0.10

References

1. Vaiana N, Marzahn M, Parapini S, Liu P, Dell'Agli M, Pancotti A, Sangiovanni E, Basilico N, Bosisio E, Dunn BM, Taramelli D, Romeo S..  (2012)  Antiplasmodial activities of 4-aminoquinoline-statine compounds.,  22  (18): [PMID:22884991] [10.1016/j.bmcl.2012.07.069]

Source

Source(1):

• Scientific Literature