ID: ALA3400296

Max Phase: Preclinical

Molecular Formula: C123H153N27O24

Molecular Weight: 2393.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCn1cc(COc2cc(OCc3cn(CCCCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)cc(OCc3cn(CCCCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)c2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C123H153N27O24/c1-4-7-43-94(115(163)139-103(64-109(154)155)121(169)136-97(112(124)160)55-76-34-16-10-17-35-76)133-118(166)100(58-79-67-127-91-46-28-25-40-88(79)91)130-106(151)49-22-13-31-52-148-70-82(142-145-148)73-172-85-61-86(173-74-83-71-149(146-143-83)53-32-14-23-50-107(152)131-101(59-80-68-128-92-47-29-26-41-89(80)92)119(167)134-95(44-8-5-2)116(164)140-104(65-110(156)157)122(170)137-98(113(125)161)56-77-36-18-11-19-37-77)63-87(62-85)174-75-84-72-150(147-144-84)54-33-15-24-51-108(153)132-102(60-81-69-129-93-48-30-27-42-90(81)93)120(168)135-96(45-9-6-3)117(165)141-105(66-111(158)159)123(171)138-99(114(126)162)57-78-38-20-12-21-39-78/h10-12,16-21,25-30,34-42,46-48,61-63,67-72,94-105,127-129H,4-9,13-15,22-24,31-33,43-45,49-60,64-66,73-75H2,1-3H3,(H2,124,160)(H2,125,161)(H2,126,162)(H,130,151)(H,131,152)(H,132,153)(H,133,166)(H,134,167)(H,135,168)(H,136,169)(H,137,170)(H,138,171)(H,139,163)(H,140,164)(H,141,165)(H,154,155)(H,156,157)(H,158,159)/t94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-/m0/s1

Standard InChI Key:  WOVMUHOZWIDIQS-RRPKGZBMSA-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: 2393.74

Molecular Weight (Monoisotopic): 2392.1582

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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