ID: ALA567078

Max Phase: Preclinical

Molecular Formula: C64H80N12O12

Molecular Weight: 1209.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(NCCCCCNC(=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/C64H80N12O12/c65-60(73-38-10-11-42-40(24-38)41-27-64(86)46-23-37-9-13-44(78)58-55(37)62(64,59(88-58)56(41)74-42)17-21-76(46)33-35-6-7-35)67-19-3-1-2-18-66-50(81)28-70-51(82)29-68-48(79)14-15-49(80)69-30-52(83)71-31-53(84)72-39-25-47-61-16-20-75(32-34-4-5-34)45(63(61,85)26-39)22-36-8-12-43(77)57(87-47)54(36)61/h8-13,24,34-35,39,45-47,59,74,77-78,85-86H,1-7,14-23,25-33H2,(H,66,81)(H,68,79)(H,69,80)(H,70,82)(H,71,83)(H,72,84)(H3,65,67,73)/t39-,45+,46+,47-,59-,61+,62-,63+,64+/m0/s1

Standard InChI Key:  FIXIYOMFMSRPBS-OWULCGSXSA-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: 1209.42

Molecular Weight (Monoisotopic): 1208.6019

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