ID: ALA2069613

Max Phase: Preclinical

Molecular Formula: C47H62ClN7O7

Molecular Weight: 872.51

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)N[C@@H](C)C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1)[C@@H](C)CC

Standard InChI:  InChI=1S/C47H62ClN7O7/c1-7-9-22-51-42(57)28-41(56)40(26-29(3)4)54-47(61)43(30(5)8-2)55-46(60)33-13-18-36(19-14-33)62-35-16-11-32(12-17-35)45(59)53-31(6)44(58)52-24-10-23-49-38-21-25-50-39-27-34(48)15-20-37(38)39/h11-21,25,27,29-31,40-41,43,56H,7-10,22-24,26,28H2,1-6H3,(H,49,50)(H,51,57)(H,52,58)(H,53,59)(H,54,61)(H,55,60)/t30-,31-,40-,41-,43-/m0/s1

Standard InChI Key:  JCAWIMDCJRNFFT-YPCKZBKDSA-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: 872.51

Molecular Weight (Monoisotopic): 871.4399

AlogP: 6.76

#Rotatable Bonds: 24

Polar Surface Area: 199.88

Molecular Species: NEUTRAL

HBA: 9

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 13.66

CX Basic pKa: 7.31

CX LogP: 5.47

CX LogD: 5.23

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.04

Np Likeness Score: -0.43

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