1N,4N-di[10,17-dihydroxy-4-methyl-(13S,14R,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-ylcarbamoylmethyl]succinamide

ID: ALA3350135

PubChem CID: 118718760

Max Phase: Preclinical

Molecular Formula: C42H52N6O10

Molecular Weight: 800.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)CNC(=O)CCC(=O)NCC(=O)N[C@@H]2CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5

Standard InChI:  InChI=1S/C42H52N6O10/c1-47-15-13-39-33-21-3-5-25(49)35(33)57-37(39)23(9-11-41(39,55)27(47)17-21)45-31(53)19-43-29(51)7-8-30(52)44-20-32(54)46-24-10-12-42(56)28-18-22-4-6-26(50)36-34(22)40(42,38(24)58-36)14-16-48(28)2/h3-6,23-24,27-28,37-38,49-50,55-56H,7-20H2,1-2H3,(H,43,51)(H,44,52)(H,45,53)(H,46,54)/t23-,24-,27-,28-,37-,38-,39+,40+,41+,42+/m1/s1

Standard InChI Key:  RCPCDUXOVQUCRE-POQSWIGPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3350135

   ---

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: 800.91

Molecular Weight (Monoisotopic): 800.3745

AlogP: -0.65

#Rotatable Bonds: 9

Polar Surface Area: 222.26

Molecular Species: BASE

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.79

CX Basic pKa: 9.30

CX LogP: -2.39

CX LogD: -4.99

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.16

Np Likeness Score: 0.53

References

1. Portoghese PS, Larson DL, Sayre LM, Yim CB, Ronsisvalle G, Tam SW, Takemori AE..  (1986)  Opioid agonist and antagonist bivalent ligands. The relationship between spacer length and selectivity at multiple opioid receptors.,  29  (10): [PMID:3020244] [10.1021/jm00160a010]

Source

Source(1):

• Scientific Literature