ID: ALA2069614

Max Phase: Preclinical

Molecular Formula: C53H74N8O8

Molecular Weight: 951.22

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](CC(C)C)C(=O)N[C@@H](C)C(=O)NCCCNc3ccnc4ccccc34)cc2)cc1)[C@@H](C)CC

Standard InChI:  InChI=1S/C53H74N8O8/c1-9-11-26-56-47(63)32-46(62)44(30-33(3)4)59-53(68)48(35(7)10-2)61-51(66)38-19-23-40(24-20-38)69-39-21-17-37(18-22-39)50(65)60-45(31-34(5)6)52(67)58-36(8)49(64)57-28-14-27-54-43-25-29-55-42-16-13-12-15-41(42)43/h12-13,15-25,29,33-36,44-46,48,62H,9-11,14,26-28,30-32H2,1-8H3,(H,54,55)(H,56,63)(H,57,64)(H,58,67)(H,59,68)(H,60,65)(H,61,66)/t35-,36-,44-,45-,46-,48-/m0/s1

Standard InChI Key:  CVZBLBBXIMVEQC-UQNYQZROSA-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: 951.22

Molecular Weight (Monoisotopic): 950.5630

AlogP: 6.64

#Rotatable Bonds: 28

Polar Surface Area: 228.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.28

CX Basic pKa: 8.16

CX LogP: 5.59

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.03

Np Likeness Score: -0.28

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