NPASS drugs

Drug Information

Drug ID:	NPD3965
Drug Name:	TRIN-2755
Molecular Formula:	C20H22N4O5
Canonical SMILES:	OC(=O)CN=C(CCOc1ccc(cc1)C(=O)c1ccc(cc1)/N=N/N(C)C)[O-]
Standard InCHI:	InChI=1S/C20H22N4O5/c1-24(2)23-22-16-7-3-14(4-8-16)20(28)15-5-9-17(10-6-15)29-12-11-18(25)21-13-19(26)27/h3-10H,11-13H2,1-2H3,(H,21,25)(H,26,27)/p-1/b23-22+
Standard InCHIKey:	VJRVZEJVUUHRRS-GHVJWSGMSA-M
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3965

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	162
0.1-0.2	979
0.2-0.3	3843
0.3-0.4	8259
0.4-0.5	3073
0.5-0.6	11033
0.6-0.7	3507
0.7-0.8	34
0.8-0.85	0
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	0.7753	NPC315631
Intermediate Similarity	0.7657	NPC314861
Intermediate Similarity	0.7625	NPC470392
Intermediate Similarity	0.7607	NPC471316
Intermediate Similarity	0.7556	NPC9475
Intermediate Similarity	0.7421	NPC108847
Intermediate Similarity	0.7356	NPC56635
Intermediate Similarity	0.7337	NPC288305
Intermediate Similarity	0.7297	NPC469831
Intermediate Similarity	0.7294	NPC17760
Intermediate Similarity	0.7258	NPC469829
Intermediate Similarity	0.7219	NPC313886
Intermediate Similarity	0.7211	NPC28510
Intermediate Similarity	0.7202	NPC212850
Intermediate Similarity	0.7202	NPC83289
Intermediate Similarity	0.7202	NPC189724
Intermediate Similarity	0.7186	NPC319645
Intermediate Similarity	0.7168	NPC153644
Intermediate Similarity	0.7151	NPC315829
Intermediate Similarity	0.7151	NPC290404
Intermediate Similarity	0.7143	NPC469830
Intermediate Similarity	0.7135	NPC231862
Intermediate Similarity	0.7128	NPC315542
Intermediate Similarity	0.712	NPC8467
Intermediate Similarity	0.7111	NPC299582
Intermediate Similarity	0.7062	NPC470023
Intermediate Similarity	0.7052	NPC132771
Intermediate Similarity	0.7048	NPC266425
Intermediate Similarity	0.7037	NPC235194
Intermediate Similarity	0.7035	NPC247298
Intermediate Similarity	0.7035	NPC80928
Intermediate Similarity	0.7012	NPC2596
Intermediate Similarity	0.7006	NPC58661
Intermediate Similarity	0.7	NPC57105
Remote Similarity	0.6994	NPC478039
Remote Similarity	0.6989	NPC478189
Remote Similarity	0.6985	NPC207971
Remote Similarity	0.6977	NPC314186
Remote Similarity	0.6975	NPC205946
Remote Similarity	0.6971	NPC161544
Remote Similarity	0.6966	NPC207675
Remote Similarity	0.6966	NPC212699
Remote Similarity	0.6954	NPC245974
Remote Similarity	0.695	NPC268077
Remote Similarity	0.6946	NPC169766
Remote Similarity	0.6944	NPC93653
Remote Similarity	0.6943	NPC475411
Remote Similarity	0.6935	NPC311357
Remote Similarity	0.6928	NPC282230
Remote Similarity	0.6928	NPC183348
Remote Similarity	0.6923	NPC254700
Remote Similarity	0.6915	NPC85613
Remote Similarity	0.6901	NPC314113
Remote Similarity	0.6899	NPC469954
Remote Similarity	0.6897	NPC9373
Remote Similarity	0.6886	NPC15083
Remote Similarity	0.6886	NPC470976
Remote Similarity	0.6886	NPC470977
Remote Similarity	0.6886	NPC471953
Remote Similarity	0.6886	NPC196979
Remote Similarity	0.6885	NPC127362
Remote Similarity	0.6884	NPC214368
Remote Similarity	0.6879	NPC323798
Remote Similarity	0.6878	NPC327005
Remote Similarity	0.6875	NPC263835
Remote Similarity	0.6872	NPC471825
Remote Similarity	0.6871	NPC221798
Remote Similarity	0.6867	NPC170546
Remote Similarity	0.6867	NPC66246
Remote Similarity	0.6856	NPC1820
Remote Similarity	0.6853	NPC470021
Remote Similarity	0.6833	NPC319320
Remote Similarity	0.6833	NPC287757
Remote Similarity	0.6828	NPC73280
Remote Similarity	0.6826	NPC45191
Remote Similarity	0.6821	NPC204970
Remote Similarity	0.6818	NPC234933
Remote Similarity	0.6816	NPC41216
Remote Similarity	0.6816	NPC473460
Remote Similarity	0.6813	NPC264976
Remote Similarity	0.6807	NPC325651
Remote Similarity	0.6804	NPC174629
Remote Similarity	0.68	NPC313414
Remote Similarity	0.6798	NPC198160
Remote Similarity	0.6793	NPC473502
Remote Similarity	0.6789	NPC28368
Remote Similarity	0.6786	NPC274732
Remote Similarity	0.6786	NPC244866
Remote Similarity	0.6782	NPC473422
Remote Similarity	0.678	NPC470019
Remote Similarity	0.6778	NPC10730
Remote Similarity	0.6778	NPC10875
Remote Similarity	0.6776	NPC472923
Remote Similarity	0.6776	NPC189116
Remote Similarity	0.6771	NPC132751
Remote Similarity	0.6769	NPC70340
Remote Similarity	0.6768	NPC89630
Remote Similarity	0.6766	NPC15987
Remote Similarity	0.6766	NPC238309
Remote Similarity	0.6763	NPC124269
Remote Similarity	0.6759	NPC227033
Remote Similarity	0.6748	NPC291189
Remote Similarity	0.6748	NPC471315
Remote Similarity	0.6748	NPC471314
Remote Similarity	0.6748	NPC69403
Remote Similarity	0.6747	NPC296712
Remote Similarity	0.6746	NPC297584
Remote Similarity	0.6744	NPC472243
Remote Similarity	0.6739	NPC153631
Remote Similarity	0.6735	NPC206109
Remote Similarity	0.6735	NPC114039
Remote Similarity	0.6734	NPC71124
Remote Similarity	0.673	NPC470860
Remote Similarity	0.6726	NPC326966
Remote Similarity	0.6724	NPC136095
Remote Similarity	0.6723	NPC324081
Remote Similarity	0.6721	NPC133470
Remote Similarity	0.6721	NPC475983
Remote Similarity	0.6721	NPC191863
Remote Similarity	0.6721	NPC289776
Remote Similarity	0.672	NPC315406
Remote Similarity	0.672	NPC196091
Remote Similarity	0.6715	NPC116178
Remote Similarity	0.6708	NPC256369
Remote Similarity	0.6707	NPC478147
Remote Similarity	0.6705	NPC188879
Remote Similarity	0.6705	NPC91953
Remote Similarity	0.6702	NPC279871
Remote Similarity	0.6701	NPC232872
Remote Similarity	0.6701	NPC203972
Remote Similarity	0.67	NPC87714
Remote Similarity	0.6687	NPC475236
Remote Similarity	0.6685	NPC144691
Remote Similarity	0.6685	NPC214239
Remote Similarity	0.6684	NPC475421
Remote Similarity	0.6683	NPC474077
Remote Similarity	0.6683	NPC217903
Remote Similarity	0.6683	NPC321166
Remote Similarity	0.6667	NPC472241
Remote Similarity	0.6667	NPC6570
Remote Similarity	0.6667	NPC196708
Remote Similarity	0.6667	NPC227683
Remote Similarity	0.6667	NPC306366
Remote Similarity	0.6667	NPC51345
Remote Similarity	0.6667	NPC87413
Remote Similarity	0.665	NPC471561
Remote Similarity	0.6649	NPC71205
Remote Similarity	0.6649	NPC52059
Remote Similarity	0.6649	NPC5167
Remote Similarity	0.6649	NPC470069
Remote Similarity	0.6649	NPC283810
Remote Similarity	0.6649	NPC204179
Remote Similarity	0.6649	NPC288854
Remote Similarity	0.6648	NPC182119
Remote Similarity	0.6648	NPC472242
Remote Similarity	0.6647	NPC164236
Remote Similarity	0.6647	NPC259800
Remote Similarity	0.6647	NPC282087
Remote Similarity	0.6647	NPC66384
Remote Similarity	0.6647	NPC128348
Remote Similarity	0.6647	NPC317741
Remote Similarity	0.6647	NPC318984
Remote Similarity	0.6647	NPC254741
Remote Similarity	0.6647	NPC150863
Remote Similarity	0.6647	NPC328137
Remote Similarity	0.6647	NPC241086
Remote Similarity	0.6647	NPC112192
Remote Similarity	0.6647	NPC318028
Remote Similarity	0.6647	NPC309717
Remote Similarity	0.6647	NPC189106
Remote Similarity	0.6647	NPC240593
Remote Similarity	0.6647	NPC37512
Remote Similarity	0.6647	NPC197921
Remote Similarity	0.6646	NPC293424
Remote Similarity	0.6634	NPC193238
Remote Similarity	0.6634	NPC4687
Remote Similarity	0.6634	NPC257266
Remote Similarity	0.6634	NPC308943
Remote Similarity	0.6633	NPC64140
Remote Similarity	0.6633	NPC469437
Remote Similarity	0.6633	NPC174122
Remote Similarity	0.6632	NPC474902
Remote Similarity	0.663	NPC199737
Remote Similarity	0.6629	NPC138438
Remote Similarity	0.6629	NPC469953
Remote Similarity	0.6629	NPC908
Remote Similarity	0.6629	NPC291153
Remote Similarity	0.6628	NPC125269
Remote Similarity	0.6627	NPC327457
Remote Similarity	0.6627	NPC86774
Remote Similarity	0.6618	NPC301292
Remote Similarity	0.6618	NPC313112
Remote Similarity	0.6617	NPC5374
Remote Similarity	0.6617	NPC241263
Remote Similarity	0.6616	NPC254957
Remote Similarity	0.6615	NPC270301
Remote Similarity	0.6615	NPC309692
Remote Similarity	0.6614	NPC95412
Remote Similarity	0.6614	NPC164608
Remote Similarity	0.6612	NPC63210

Drug Structure

NPD3965 OpenBabel08211704332D 30 31 0 0 0 0 0 0 0 0999 V2000 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 0.8660 0.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 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 -4.3301 -2.5000 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 -3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 3 14 2 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 2 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 29 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 3 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 27 30 1 0 0 0 0 M CHG 1 25 -1 M END $$$$

External Identifiers

TTD	DIB014854
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	397.15
ALogP	-1.4584
MLogP	2.67
XLogP	1.894
HDA	8
HBD	1
Rotatable Bonds	14
TPSA	126.98
RO5 Violation	0