ID: ALA3400298

Max Phase: Preclinical

Molecular Formula: C36H60N16O9

Molecular Weight: 860.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(CN(Cc2cn(CCCCCC(=O)N[C@@H](CO)C(N)=O)nn2)Cc2cn(CCCCCC(=O)N[C@@H](CO)C(N)=O)nn2)nn1

Standard InChI:  InChI=1S/C36H60N16O9/c37-34(59)28(22-53)40-31(56)10-4-1-7-13-50-19-25(43-46-50)16-49(17-26-20-51(47-44-26)14-8-2-5-11-32(57)41-29(23-54)35(38)60)18-27-21-52(48-45-27)15-9-3-6-12-33(58)42-30(24-55)36(39)61/h19-21,28-30,53-55H,1-18,22-24H2,(H2,37,59)(H2,38,60)(H2,39,61)(H,40,56)(H,41,57)(H,42,58)/t28-,29-,30-/m0/s1

Standard InChI Key:  FEKBXEVQDBAPQV-DTXPUJKBSA-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: 860.98

Molecular Weight (Monoisotopic): 860.4729

AlogP: -3.77

#Rotatable Bonds: 33

Polar Surface Area: 372.63

Molecular Species: NEUTRAL

HBA: 19

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.38

CX Basic pKa: 2.11

CX LogP: -4.74

CX LogD: -4.74

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.03

Np Likeness Score: -0.50

References

1. Elshan NG, Jayasundera T, Weber CS, Lynch RM, Mash EA..  (2015)  Development of a time-resolved fluorescence probe for evaluation of competitive binding to the cholecystokinin 2 receptor.,  23  (8): [PMID:25769518] [10.1016/j.bmc.2015.02.028]

Source

Source(1):

• Scientific Literature