(1S,1''S,1'''S,1''''S,2S,4S,5S,5''R,5'''R,5''''R,7S,8S,13''R,13'''R,13''''R,17''S,17'''S,17''''S)-4'',4''',4''''-trimethyltrispiro[3,6,9-trioxa-10-azatricyclo[5.2.1.0^{4,10}]decane-2,14'':5,14''':8,14''''-tris([12]oxa-[4]azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadecane)]-7'',7''',7'''',9'',9''',9'''',11''(18''),11'''(18'''),11''''(18'''')-nonaene-10'',10''',10'''',17'',17''',17''''-hexol

ID: ALA1797517

Chembl Id: CHEMBL1797517

PubChem CID: 56676738

Max Phase: Preclinical

Molecular Formula: C54H60N4O12

Molecular Weight: 957.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@H]2O[C@]2(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5C)[C@H]2O7)[C@@H]3O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3C)[C@H]2O5

Standard InChI:  InChI=1S/C54H60N4O12/c1-55-19-16-46-34-25-4-7-28(59)37(34)65-40(46)49(10-13-52(46,62)31(55)22-25)43-58-44(68-49)50(11-14-53(63)32-23-26-5-8-29(60)38-35(26)47(53,41(50)66-38)17-20-56(32)2)70-45(58)51(69-43)12-15-54(64)33-24-27-6-9-30(61)39-36(27)48(54,42(51)67-39)18-21-57(33)3/h4-9,31-33,40-45,59-64H,10-24H2,1-3H3/t31-,32-,33-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54-/m1/s1

Standard InChI Key:  BJGJEHKSYZQQRY-RNFGUWEESA-N

Alternative Forms

1. Parent:

   

   ALA1797517

   CID 56676738

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: 957.09

Molecular Weight (Monoisotopic): 956.4208

AlogP: 2.14

#Rotatable Bonds: ┄

Polar Surface Area: 189.72

Molecular Species: BASE

HBA: 16

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.65

CX Basic pKa: 9.26

CX LogP: 2.44

CX LogD: -1.18

Aromatic Rings: 3

Heavy Atoms: 70

QED Weighted: 0.19

Np Likeness Score: 0.75

References

1. Nagase H, Watanabe A, Nemoto T, Nakajima M, Hasebe K, Mochizuki H, Fujii H..  (2011)  Synthesis of novel triplet drugs with 1,3,5-trioxazatriquinane skeletons and their pharmacologies. 1: Synthesis of triplet drugs with morphinan skeletons.,  21  (13): [PMID:21641219] [10.1016/j.bmcl.2011.04.134]

Source

Source(1):

• Scientific Literature