NPASS drugs

Drug Information

Drug ID:	NPD7564
Drug Name:	CGP-49823
Molecular Formula:	C31H33N3O
Canonical SMILES:	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccccc1)NCc1ccnc2c1cccc2
Standard InCHI:	InChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3/t27-,28+/m0/s1
Standard InCHIKey:	WQZUOBIIPDZRJP-WUFINQPMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7564

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	435
0.1-0.2	3028
0.2-0.3	11336
0.3-0.4	11437
0.4-0.5	1979
0.5-0.6	1270
0.6-0.7	1083
0.7-0.8	307
0.8-0.85	15
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8222	NPC17273
Intermediate Similarity	0.8222	NPC135601
Intermediate Similarity	0.8222	NPC141612
Intermediate Similarity	0.8172	NPC34837
Intermediate Similarity	0.8136	NPC157583
Intermediate Similarity	0.8132	NPC103119
Intermediate Similarity	0.8066	NPC308931
Intermediate Similarity	0.8066	NPC133003
Intermediate Similarity	0.8066	NPC99939
Intermediate Similarity	0.8056	NPC470205
Intermediate Similarity	0.8043	NPC476460
Intermediate Similarity	0.8034	NPC237188
Intermediate Similarity	0.8011	NPC467063
Intermediate Similarity	0.8011	NPC477003
Intermediate Similarity	0.8	NPC216550
Intermediate Similarity	0.7958	NPC317701
Intermediate Similarity	0.7933	NPC284775
Intermediate Similarity	0.7912	NPC21429
Intermediate Similarity	0.7861	NPC304203
Intermediate Similarity	0.7841	NPC56233
Intermediate Similarity	0.7841	NPC114637
Intermediate Similarity	0.7838	NPC255909
Intermediate Similarity	0.7829	NPC478182
Intermediate Similarity	0.7796	NPC324091
Intermediate Similarity	0.779	NPC11126
Intermediate Similarity	0.7766	NPC326422
Intermediate Similarity	0.7765	NPC161861
Intermediate Similarity	0.773	NPC94752
Intermediate Similarity	0.7727	NPC153980
Intermediate Similarity	0.7727	NPC478184
Intermediate Similarity	0.7727	NPC6865
Intermediate Similarity	0.7717	NPC228835
Intermediate Similarity	0.7705	NPC191415
Intermediate Similarity	0.7697	NPC251722
Intermediate Similarity	0.7697	NPC314102
Intermediate Similarity	0.7684	NPC42372
Intermediate Similarity	0.7684	NPC128244
Intermediate Similarity	0.7677	NPC72956
Intermediate Similarity	0.767	NPC194881
Intermediate Similarity	0.7657	NPC293487
Intermediate Similarity	0.7627	NPC271797
Intermediate Similarity	0.7627	NPC21174
Intermediate Similarity	0.7624	NPC293216
Intermediate Similarity	0.7619	NPC471386
Intermediate Similarity	0.7619	NPC47190
Intermediate Similarity	0.7619	NPC272458
Intermediate Similarity	0.7611	NPC201634
Intermediate Similarity	0.7568	NPC102755
Intermediate Similarity	0.7557	NPC56765
Intermediate Similarity	0.7552	NPC167710
Intermediate Similarity	0.755	NPC471194
Intermediate Similarity	0.755	NPC471193
Intermediate Similarity	0.7542	NPC478183
Intermediate Similarity	0.7537	NPC477714
Intermediate Similarity	0.7529	NPC200214
Intermediate Similarity	0.7528	NPC265100
Intermediate Similarity	0.7525	NPC471192
Intermediate Similarity	0.7514	NPC40070
Intermediate Similarity	0.75	NPC17059
Intermediate Similarity	0.75	NPC70949
Intermediate Similarity	0.7488	NPC477715
Intermediate Similarity	0.7487	NPC300183
Intermediate Similarity	0.7486	NPC280852
Intermediate Similarity	0.7485	NPC470440
Intermediate Similarity	0.7485	NPC65408
Intermediate Similarity	0.7474	NPC475914
Intermediate Similarity	0.7474	NPC220797
Intermediate Similarity	0.7474	NPC474318
Intermediate Similarity	0.7474	NPC268744
Intermediate Similarity	0.7474	NPC153123
Intermediate Similarity	0.7474	NPC477004
Intermediate Similarity	0.7474	NPC201266
Intermediate Similarity	0.7472	NPC478185
Intermediate Similarity	0.7472	NPC242116
Intermediate Similarity	0.7471	NPC470233
Intermediate Similarity	0.746	NPC473666
Intermediate Similarity	0.7458	NPC80681
Intermediate Similarity	0.7456	NPC469783
Intermediate Similarity	0.7456	NPC469784
Intermediate Similarity	0.7456	NPC469768
Intermediate Similarity	0.7456	NPC469780
Intermediate Similarity	0.7456	NPC469767
Intermediate Similarity	0.7456	NPC469779
Intermediate Similarity	0.7456	NPC469761
Intermediate Similarity	0.744	NPC476817
Intermediate Similarity	0.7436	NPC166209
Intermediate Similarity	0.7436	NPC13456
Intermediate Similarity	0.7436	NPC77241
Intermediate Similarity	0.7436	NPC269203
Intermediate Similarity	0.7432	NPC469529
Intermediate Similarity	0.7429	NPC325903
Intermediate Similarity	0.7419	NPC470677
Intermediate Similarity	0.7416	NPC215584
Intermediate Similarity	0.7416	NPC44773
Intermediate Similarity	0.7414	NPC105818
Intermediate Similarity	0.7414	NPC53947
Intermediate Similarity	0.7414	NPC24678
Intermediate Similarity	0.7412	NPC469766
Intermediate Similarity	0.7405	NPC248462
Intermediate Similarity	0.7405	NPC213468
Intermediate Similarity	0.7401	NPC76982
Intermediate Similarity	0.7401	NPC167635
Intermediate Similarity	0.7401	NPC193740
Intermediate Similarity	0.7396	NPC110126
Intermediate Similarity	0.7396	NPC73767
Intermediate Similarity	0.7384	NPC314372
Intermediate Similarity	0.7384	NPC467188
Intermediate Similarity	0.7371	NPC227582
Intermediate Similarity	0.7371	NPC70406
Intermediate Similarity	0.7368	NPC190296
Intermediate Similarity	0.7366	NPC16659
Intermediate Similarity	0.7366	NPC477042
Intermediate Similarity	0.7363	NPC194411
Intermediate Similarity	0.7363	NPC32534
Intermediate Similarity	0.7363	NPC471943
Intermediate Similarity	0.7363	NPC91895
Intermediate Similarity	0.736	NPC92796
Intermediate Similarity	0.736	NPC41257
Intermediate Similarity	0.736	NPC221786
Intermediate Similarity	0.736	NPC318065
Intermediate Similarity	0.736	NPC328596
Intermediate Similarity	0.736	NPC328318
Intermediate Similarity	0.736	NPC206819
Intermediate Similarity	0.736	NPC135141
Intermediate Similarity	0.736	NPC474880
Intermediate Similarity	0.736	NPC475990
Intermediate Similarity	0.7358	NPC195239
Intermediate Similarity	0.7358	NPC157828
Intermediate Similarity	0.7351	NPC145885
Intermediate Similarity	0.7351	NPC14113
Intermediate Similarity	0.7351	NPC84827
Intermediate Similarity	0.7341	NPC288838
Intermediate Similarity	0.7337	NPC472064
Intermediate Similarity	0.7337	NPC169433
Intermediate Similarity	0.733	NPC251391
Intermediate Similarity	0.733	NPC469763
Intermediate Similarity	0.733	NPC469760
Intermediate Similarity	0.733	NPC73952
Intermediate Similarity	0.733	NPC469786
Intermediate Similarity	0.733	NPC469765
Intermediate Similarity	0.733	NPC259644
Intermediate Similarity	0.733	NPC25008
Intermediate Similarity	0.732	NPC11445
Intermediate Similarity	0.7318	NPC229173
Intermediate Similarity	0.7312	NPC265710
Intermediate Similarity	0.7303	NPC216643
Intermediate Similarity	0.7299	NPC21605
Intermediate Similarity	0.7296	NPC74413
Intermediate Similarity	0.7292	NPC473763
Intermediate Similarity	0.7292	NPC117244
Intermediate Similarity	0.7288	NPC70922
Intermediate Similarity	0.7288	NPC211572
Intermediate Similarity	0.7288	NPC80597
Intermediate Similarity	0.7288	NPC75540
Intermediate Similarity	0.7288	NPC212376
Intermediate Similarity	0.7286	NPC327592
Intermediate Similarity	0.7286	NPC88115
Intermediate Similarity	0.7278	NPC105127
Intermediate Similarity	0.7278	NPC84911
Intermediate Similarity	0.7277	NPC213629
Intermediate Similarity	0.7277	NPC321708
Intermediate Similarity	0.7268	NPC470731
Intermediate Similarity	0.7268	NPC294693
Intermediate Similarity	0.7259	NPC252338
Intermediate Similarity	0.7258	NPC240088
Intermediate Similarity	0.7258	NPC473380
Intermediate Similarity	0.7257	NPC321911
Intermediate Similarity	0.7251	NPC476491
Intermediate Similarity	0.725	NPC317373
Intermediate Similarity	0.7247	NPC476464
Intermediate Similarity	0.7245	NPC131887
Intermediate Similarity	0.7245	NPC474916
Intermediate Similarity	0.7243	NPC37423
Intermediate Similarity	0.7243	NPC275305
Intermediate Similarity	0.7239	NPC166424
Intermediate Similarity	0.7239	NPC146373
Intermediate Similarity	0.7239	NPC245244
Intermediate Similarity	0.7238	NPC317105
Intermediate Similarity	0.7238	NPC90723
Intermediate Similarity	0.7231	NPC245916
Intermediate Similarity	0.7231	NPC102592
Intermediate Similarity	0.7231	NPC79356
Intermediate Similarity	0.7225	NPC312942
Intermediate Similarity	0.7225	NPC327095
Intermediate Similarity	0.722	NPC478157
Intermediate Similarity	0.7219	NPC96102
Intermediate Similarity	0.7219	NPC29886
Intermediate Similarity	0.7219	NPC261195
Intermediate Similarity	0.7219	NPC12649
Intermediate Similarity	0.7216	NPC473878
Intermediate Similarity	0.7214	NPC54420
Intermediate Similarity	0.7213	NPC63751
Intermediate Similarity	0.7208	NPC237414
Intermediate Similarity	0.7207	NPC286427
Intermediate Similarity	0.7206	NPC75634
Intermediate Similarity	0.7204	NPC151635
Intermediate Similarity	0.7204	NPC267885
Intermediate Similarity	0.72	NPC201380
Intermediate Similarity	0.72	NPC469811
Intermediate Similarity	0.72	NPC105811

Drug Structure

NPD7564 OpenBabel08211712022D 36 40 0 0 1 0 0 0 0 0999 V2000 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 14 1 0 0 0 0 12 25 2 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 32 2 0 0 0 0 15 34 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 26 2 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 25 29 1 0 0 0 0 26 31 1 0 0 0 0 27 33 1 1 0 0 0 28 19 1 6 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005136
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	463.26
ALogP	-0.3624
MLogP	4.43
XLogP	9.633
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	45.23
RO5 Violation	1