Neuromedin U (mouse)

ID: ALA4097923

PubChem CID: 137660866

Max Phase: Preclinical

Molecular Formula: C125H185N35O33

Molecular Weight: 2706.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C125H185N35O33/c1-67(2)55-86(112(182)153-88(57-71-25-11-7-12-26-71)115(185)149-84(32-20-52-138-125(135)136)122(192)159-53-21-33-94(159)119(189)148-80(31-19-51-137-124(133)134)108(178)150-85(103(132)173)61-98(131)168)151-116(186)89(58-72-27-13-8-14-28-72)154-113(183)87(59-73-35-39-75(164)40-36-73)143-100(170)62-139-106(176)78(29-15-17-49-126)146-117(187)91(64-161)155-109(179)81(43-46-96(129)166)142-99(169)63-140-121(191)102(68(3)4)158-118(188)92(65-162)156-120(190)95-34-22-54-160(95)123(193)93(66-163)157-111(181)82(44-47-97(130)167)147-114(184)90(60-74-37-41-76(165)42-38-74)152-110(180)83(45-48-101(171)172)144-104(174)69(5)141-107(177)79(30-16-18-50-127)145-105(175)77(128)56-70-23-9-6-10-24-70/h6-14,23-28,35-42,67-69,77-95,102,161-165H,15-22,29-34,43-66,126-128H2,1-5H3,(H2,129,166)(H2,130,167)(H2,131,168)(H2,132,173)(H,139,176)(H,140,191)(H,141,177)(H,142,169)(H,143,170)(H,144,174)(H,145,175)(H,146,187)(H,147,184)(H,148,189)(H,149,185)(H,150,178)(H,151,186)(H,152,180)(H,153,182)(H,154,183)(H,155,179)(H,156,190)(H,157,181)(H,158,188)(H,171,172)(H4,133,134,137)(H4,135,136,138)/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,102-/m0/s1

Standard InChI Key:  HRWAZJRHSRWJAO-MUZOUESESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4097923

   ---

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

Calculated Properties

Molecular Weight: 2706.07

Molecular Weight (Monoisotopic): 2704.3874

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. Takayama K, Mori K, Tanaka A, Nomura E, Sohma Y, Mori M, Taguchi A, Taniguchi A, Sakane T, Yamamoto A, Minamino N, Miyazato M, Kangawa K, Hayashi Y..  (2017)  Discovery of a Human Neuromedin U Receptor 1-Selective Hexapeptide Agonist with Enhanced Serum Stability.,  60  (12): [PMID:28548497] [10.1021/acs.jmedchem.7b00694]

Source

Source(1):

• Scientific Literature