ID: ALA3400299

Max Phase: Preclinical

Molecular Formula: C42H63N15O12

Molecular Weight: 970.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@H](CO)NC(=O)CCCCCn1cc(COc2cc(OCc3cn(CCCCCC(=O)N[C@@H](CO)C(N)=O)nn3)cc(OCc3cn(CCCCCC(=O)N[C@@H](CO)C(N)=O)nn3)c2)nn1

Standard InChI:  InChI=1S/C42H63N15O12/c43-40(64)34(22-58)46-37(61)10-4-1-7-13-55-19-28(49-52-55)25-67-31-16-32(68-26-29-20-56(53-50-29)14-8-2-5-11-38(62)47-35(23-59)41(44)65)18-33(17-31)69-27-30-21-57(54-51-30)15-9-3-6-12-39(63)48-36(24-60)42(45)66/h16-21,34-36,58-60H,1-15,22-27H2,(H2,43,64)(H2,44,65)(H2,45,66)(H,46,61)(H,47,62)(H,48,63)/t34-,35-,36-/m0/s1

Standard InChI Key:  CLLJHFSIBAVJLI-KVBYWJEESA-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: 970.06

Molecular Weight (Monoisotopic): 969.4781

AlogP: -2.23

#Rotatable Bonds: 36

Polar Surface Area: 397.08

Molecular Species: NEUTRAL

HBA: 21

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 27

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.37

CX Basic pKa: 0.34

CX LogP: -3.43

CX LogD: -3.43

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.02

Np Likeness Score: -0.40

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