ID: ALA1917059

Max Phase: Preclinical

Molecular Formula: C44H60N14O5

Molecular Weight: 865.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1cn(CCCCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1

Standard InChI:  InChI=1S/C44H60N14O5/c1-2-3-15-31-27-58(57-56-31)21-11-5-8-19-39(59)52-38(24-32-26-48-28-51-32)43(63)55-37(22-29-13-6-4-7-14-29)42(62)53-35(18-12-20-49-44(46)47)41(61)54-36(40(45)60)23-30-25-50-34-17-10-9-16-33(30)34/h4,6-7,9-10,13-14,16-17,25-28,35-38,50H,2-3,5,8,11-12,15,18-24H2,1H3,(H2,45,60)(H,48,51)(H,52,59)(H,53,62)(H,54,61)(H,55,63)(H4,46,47,49)/t35-,36-,37+,38-/m0/s1

Standard InChI Key:  SNUSJXVHYIVGOS-DYLMPHRMSA-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: 865.06

Molecular Weight (Monoisotopic): 864.4871

AlogP: 1.80

#Rotatable Bonds: 27

Polar Surface Area: 296.57

Molecular Species: BASE

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.74

CX Basic pKa: 11.53

CX LogP: 0.63

CX LogD: -1.06

Aromatic Rings: 5

Heavy Atoms: 63

QED Weighted: 0.02

Np Likeness Score: -0.43

References

1. Rao V, Alleti R, Xu L, Tafreshi NK, Morse DL, Gillies RJ, Mash EA..  (2011)  A sucrose-derived scaffold for multimerization of bioactive peptides.,  19  (21): [PMID:21940174] [10.1016/j.bmc.2011.08.053]

2. 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