(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''''-(cyclopropylmethyl)-4'',4'''-dimethyltrispiro[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: ALA1797516

Chembl Id: CHEMBL1797516

PubChem CID: 56663038

Max Phase: Preclinical

Molecular Formula: C57H64N4O12

Molecular Weight: 997.15

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(CCN5CC4CC4)[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/C57H64N4O12/c1-58-20-17-49-37-28-5-8-31(62)40(37)68-43(49)52(11-14-55(49,65)34(58)23-28)46-61-47(53(71-46)12-15-56(66)35-24-29-6-9-32(63)41-38(29)50(56,44(53)69-41)18-21-59(35)2)73-54(48(61)72-52)13-16-57(67)36-25-30-7-10-33(64)42-39(30)51(57,45(54)70-42)19-22-60(36)26-27-3-4-27/h5-10,27,34-36,43-48,62-67H,3-4,11-26H2,1-2H3/t34-,35-,36-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55-,56-,57-/m1/s1

Standard InChI Key:  GSQYWNQTRDEUEA-LJOSRPNMSA-N

Alternative Forms

1. Parent:

   

   ALA1797516

   CID 56663038

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: 997.15

Molecular Weight (Monoisotopic): 996.4521

AlogP: 2.92

#Rotatable Bonds: 2

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: 9.28

CX LogP: 3.11

CX LogD: -1.06

Aromatic Rings: 3

Heavy Atoms: 73

QED Weighted: 0.22

Np Likeness Score: 0.72

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