ID: ALA2415015

Max Phase: Preclinical

Molecular Formula: C45H87N5O9

Molecular Weight: 842.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(O)CCC(C)C(O)CCC(C)C(O)CCC(OCCCCc1cn(CCCCCC(=O)N[C@@H](CO)C(N)=O)nn1)C(C)CCC(O)C(C)CCC(O)C(C)C

Standard InChI:  InChI=1S/C45H87N5O9/c1-30(2)38(52)20-16-32(5)40(54)22-18-34(7)42(56)24-25-43(35(8)19-23-41(55)33(6)17-21-39(53)31(3)4)59-27-13-11-14-36-28-50(49-48-36)26-12-9-10-15-44(57)47-37(29-51)45(46)58/h28,30-35,37-43,51-56H,9-27,29H2,1-8H3,(H2,46,58)(H,47,57)/t32?,33?,34?,35?,37-,38?,39?,40?,41?,42?,43?/m0/s1

Standard InChI Key:  ZRZCBRIQGWXNON-CYWBLNEESA-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: 842.22

Molecular Weight (Monoisotopic): 841.6504

AlogP: 5.07

#Rotatable Bonds: 36

Polar Surface Area: 233.51

Molecular Species: NEUTRAL

HBA: 12

HBD: 8

#RO5 Violations: 4

HBA (Lipinski): 14

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 11.91

CX Basic pKa: 0.46

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 1

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: 0.07

References

1. Alleti R, Vagner J, Dehigaspitiya DC, Moberg VE, Elshan NG, Tafreshi NK, Brabez N, Weber CS, Lynch RM, Hruby VJ, Gillies RJ, Morse DL, Mash EA..  (2013)  Synthesis and characterization of time-resolved fluorescence probes for evaluation of competitive binding to melanocortin receptors.,  21  (17): [PMID:23890524] [10.1016/j.bmc.2013.06.052]

Source

Source(1):

• Scientific Literature