N-{[({[(1S,5R,13S,15S,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-15-yl]carbamoyl}methyl)carbamoyl]methyl}-N'-[({[(4-{3-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5(10),6,8,15(25),16,18-heptaen-7-yl]carbamimidamido}butyl)carbamoyl]methyl}carbamoyl)methyl]butanediamide

ID: ALA577524

Chembl Id: CHEMBL577524

PubChem CID: 45488002

Max Phase: Preclinical

Molecular Formula: C63H78N12O12

Molecular Weight: 1195.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(NCCCCNC(=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/C63H78N12O12/c64-59(72-37-9-10-41-39(23-37)40-26-63(85)45-22-36-8-12-43(77)57-54(36)61(63,58(87-57)55(40)73-41)16-20-75(45)32-34-5-6-34)66-18-2-1-17-65-49(80)27-69-50(81)28-67-47(78)13-14-48(79)68-29-51(82)70-30-52(83)71-38-24-46-60-15-19-74(31-33-3-4-33)44(62(60,84)25-38)21-35-7-11-42(76)56(86-46)53(35)60/h7-12,23,33-34,38,44-46,58,73,76-77,84-85H,1-6,13-22,24-32H2,(H,65,80)(H,67,78)(H,68,79)(H,69,81)(H,70,82)(H,71,83)(H3,64,66,72)/t38-,44+,45+,46-,58-,60+,61-,62+,63+/m0/s1

Standard InChI Key:  HPHPNERMMSJFJZ-XLEWPYSBSA-N

Alternative Forms

1. Parent:

   

   ALA577524

   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-[4-[[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: 1195.39

Molecular Weight (Monoisotopic): 1194.5862

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. 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