ID: ALA2204327

Max Phase: Preclinical

Molecular Formula: C39H59N5O8

Molecular Weight: 725.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N[C@@H]2CN3CCC2CC3)CO1

Standard InChI:  InChI=1S/C39H59N5O8/c45-35-13-7-12-30(24-44-18-20-50-21-19-44)52-39(49)36(46)31(22-27-8-3-1-4-9-27)41-38(48)34(26-51-35)42-37(47)32(23-28-10-5-2-6-11-28)40-33-25-43-16-14-29(33)15-17-43/h2,5-6,10-11,27,29-34,36,40,46H,1,3-4,7-9,12-26H2,(H,41,48)(H,42,47)/t30-,31+,32+,33-,34+,36-/m1/s1

Standard InChI Key:  KUQRLGWOANPHCW-OUOPBPENSA-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: 725.93

Molecular Weight (Monoisotopic): 725.4364

AlogP: 1.55

#Rotatable Bonds: 10

Polar Surface Area: 158.77

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.71

CX Basic pKa: 8.37

CX LogP: 2.38

CX LogD: 1.28

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.26

Np Likeness Score: 0.39

References

1. Marsault E, Peterson ML..  (2011)  Macrocycles are great cycles: applications, opportunities, and challenges of synthetic macrocycles in drug discovery.,  54  (7): [PMID:21381769] [10.1021/jm1012374]

Source

Source(1):

• Scientific Literature