ID: ALA2331674

Max Phase: Preclinical

Molecular Formula: C130H166N48O21

Molecular Weight: 2737.07

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(CCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)nn2)(NC(=O)CNC(=O)Cn2cc(CCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)nn2)C(=O)NCCC(N)=O)nn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C130H166N48O21/c131-106(179)42-50-146-126(199)130(43-19-48-144-111(184)70-176-67-82(170-173-176)36-39-107(180)157-103(57-85-63-141-73-154-85)123(196)166-100(51-76-21-4-1-5-22-76)120(193)160-94(33-16-45-147-127(135)136)117(190)163-97(114(132)187)54-79-60-150-91-30-13-10-27-88(79)91,44-20-49-145-112(185)71-177-68-83(171-174-177)37-40-108(181)158-104(58-86-64-142-74-155-86)124(197)167-101(52-77-23-6-2-7-24-77)121(194)161-95(34-17-46-148-128(137)138)118(191)164-98(115(133)188)55-80-61-151-92-31-14-11-28-89(80)92)169-110(183)66-153-113(186)72-178-69-84(172-175-178)38-41-109(182)159-105(59-87-65-143-75-156-87)125(198)168-102(53-78-25-8-3-9-26-78)122(195)162-96(35-18-47-149-129(139)140)119(192)165-99(116(134)189)56-81-62-152-93-32-15-12-29-90(81)93/h1-15,21-32,60-65,67-69,73-75,94-105,150-152H,16-20,33-59,66,70-72H2,(H2,131,179)(H2,132,187)(H2,133,188)(H2,134,189)(H,141,154)(H,142,155)(H,143,156)(H,144,184)(H,145,185)(H,146,199)(H,153,186)(H,157,180)(H,158,181)(H,159,182)(H,160,193)(H,161,194)(H,162,195)(H,163,190)(H,164,191)(H,165,192)(H,166,196)(H,167,197)(H,168,198)(H,169,183)(H4,135,136,147)(H4,137,138,148)(H4,139,140,149)/t94-,95-,96-,97-,98-,99-,100+,101+,102+,103-,104-,105-/m0/s1

Standard InChI Key:  ZBGMRTGEBJPQMV-QRKMJYCCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2737.07

Molecular Weight (Monoisotopic): 2735.3397

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. Brabez N, Saunders K, Nguyen KL, Jayasundera TB, Weber C, Lynch RM, Chassaing G, Lavielle S, Hruby VJ..  (2013)  Multivalent Interactions: Synthesis and Evaluation of Melanotropin Multimers - Tools for Melanoma Targeting.,  4  (1): [PMID:23524643] [10.1021/ml300312b]

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