KMN-21

ID: ALA570176

Chembl Id: CHEMBL570176

PubChem CID: 45488001

Max Phase: Preclinical

Molecular Formula: C62H76N12O12

Molecular Weight: 1181.36

Molecule Type: Small molecule

Names and Identifiers

Synonyms: KMN-21 | CHEMBL570176|KMN-21

Canonical SMILES:  N=C(NCCCNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)N[C@H]1C[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5

Standard InChI:  InChI=1S/C62H76N12O12/c63-58(71-36-8-9-40-38(22-36)39-25-62(84)44-21-35-7-11-42(76)56-53(35)60(62,57(86-56)54(39)72-40)15-19-74(44)31-33-4-5-33)65-17-1-16-64-48(79)26-68-49(80)27-66-46(77)12-13-47(78)67-28-50(81)69-29-51(82)70-37-23-45-59-14-18-73(30-32-2-3-32)43(61(59,83)24-37)20-34-6-10-41(75)55(85-45)52(34)59/h6-11,22,32-33,37,43-45,57,72,75-76,83-84H,1-5,12-21,23-31H2,(H,64,79)(H,66,77)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H3,63,65,71)/t37-,43+,44+,45-,57-,59+,60-,61+,62+/m0/s1

Standard InChI Key:  UYMLPPZZDOFUGU-BXXSKVKHSA-N

Alternative Forms

1. Parent:

   

   ALA570176

   N'-[2-[[2-[[(4R,4aS,6S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-[2-[[2-[3-[[amino-[[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy

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: 1181.36

Molecular Weight (Monoisotopic): 1180.5706

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References

1. Zhang S, Yekkirala A, Tang Y, Portoghese PS..  (2009)  A bivalent ligand (KMN-21) antagonist for mu/kappa heterodimeric opioid receptors.,  19  (24): [PMID:19892550] [10.1016/j.bmcl.2009.10.045]

Source

Source(1):

• Scientific Literature