NPASS drugs

Drug Information

Drug ID:	NPD7066
Drug Name:
Molecular Formula:	C28H33N5O3
Canonical SMILES:	NC(=N)NCCC[C@H](C(=N[C@@H](c1ccc(cc1)O)C)O)N=C(C(c1ccccc1)c1ccccc1)O
Standard InCHI:	InChI=1S/C28H33N5O3/c1-19(20-14-16-23(34)17-15-20)32-26(35)24(13-8-18-31-28(29)30)33-27(36)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,19,24-25,34H,8,13,18H2,1H3,(H,32,35)(H,33,36)(H4,29,30,31)/t19-,24-/m1/s1
Standard InCHIKey:	AOUQZUZEYSDMEZ-NTKDMRAZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7066

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	176
0.1-0.2	1020
0.2-0.3	6041
0.3-0.4	6781
0.4-0.5	9965
0.5-0.6	5809
0.6-0.7	1004
0.7-0.8	88
0.8-0.85	3
0.85-0.9	2
0.9-0.95	1
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
High Similarity	0.9044	NPC267237
High Similarity	0.8786	NPC214988
High Similarity	0.8662	NPC168861
Intermediate Similarity	0.8148	NPC283760
Intermediate Similarity	0.8138	NPC48202
Intermediate Similarity	0.8095	NPC326241
Intermediate Similarity	0.7853	NPC196243
Intermediate Similarity	0.7852	NPC317254
Intermediate Similarity	0.7847	NPC326966
Intermediate Similarity	0.7794	NPC82963
Intermediate Similarity	0.7737	NPC311737
Intermediate Similarity	0.7737	NPC38458
Intermediate Similarity	0.773	NPC475532
Intermediate Similarity	0.7716	NPC274198
Intermediate Similarity	0.7716	NPC198254
Intermediate Similarity	0.7688	NPC223207
Intermediate Similarity	0.7683	NPC165285
Intermediate Similarity	0.7654	NPC280022
Intermediate Similarity	0.7651	NPC97526
Intermediate Similarity	0.7651	NPC119652
Intermediate Similarity	0.7647	NPC118202
Intermediate Similarity	0.7643	NPC273830
Intermediate Similarity	0.764	NPC290755
Intermediate Similarity	0.764	NPC304074
Intermediate Similarity	0.764	NPC471771
Intermediate Similarity	0.7612	NPC474149
Intermediate Similarity	0.7607	NPC276506
Intermediate Similarity	0.76	NPC211468
Intermediate Similarity	0.76	NPC219233
Intermediate Similarity	0.76	NPC170170
Intermediate Similarity	0.755	NPC323123
Intermediate Similarity	0.7546	NPC129486
Intermediate Similarity	0.7546	NPC66490
Intermediate Similarity	0.75	NPC469243
Intermediate Similarity	0.7483	NPC476989
Intermediate Similarity	0.747	NPC17698
Intermediate Similarity	0.7466	NPC271808
Intermediate Similarity	0.7466	NPC325651
Intermediate Similarity	0.7442	NPC94862
Intermediate Similarity	0.7432	NPC244866
Intermediate Similarity	0.7417	NPC197045
Intermediate Similarity	0.7407	NPC258056
Intermediate Similarity	0.74	NPC237227
Intermediate Similarity	0.7391	NPC475544
Intermediate Similarity	0.7333	NPC24101
Intermediate Similarity	0.7333	NPC96224
Intermediate Similarity	0.7313	NPC231705
Intermediate Similarity	0.7301	NPC22014
Intermediate Similarity	0.7294	NPC153554
Intermediate Similarity	0.7294	NPC170302
Intermediate Similarity	0.7294	NPC475564
Intermediate Similarity	0.7294	NPC475409
Intermediate Similarity	0.7273	NPC328649
Intermediate Similarity	0.726	NPC318965
Intermediate Similarity	0.7259	NPC142297
Intermediate Similarity	0.725	NPC473580
Intermediate Similarity	0.7244	NPC16188
Intermediate Similarity	0.7241	NPC307020
Intermediate Similarity	0.7233	NPC60538
Intermediate Similarity	0.7233	NPC207824
Intermediate Similarity	0.7206	NPC153690
Intermediate Similarity	0.72	NPC302171
Intermediate Similarity	0.72	NPC149379
Intermediate Similarity	0.72	NPC300020
Intermediate Similarity	0.72	NPC33338
Intermediate Similarity	0.72	NPC208757
Intermediate Similarity	0.7176	NPC473546
Intermediate Similarity	0.7171	NPC64205
Intermediate Similarity	0.717	NPC233702
Intermediate Similarity	0.7159	NPC61332
Intermediate Similarity	0.7159	NPC240130
Intermediate Similarity	0.7152	NPC245974
Intermediate Similarity	0.7151	NPC473404
Intermediate Similarity	0.7143	NPC76213
Intermediate Similarity	0.7143	NPC277669
Intermediate Similarity	0.7134	NPC79328
Intermediate Similarity	0.7134	NPC247298
Intermediate Similarity	0.7107	NPC473491
Intermediate Similarity	0.7092	NPC213
Intermediate Similarity	0.7092	NPC10286
Intermediate Similarity	0.7091	NPC289776
Intermediate Similarity	0.7091	NPC133470
Intermediate Similarity	0.7091	NPC191863
Intermediate Similarity	0.709	NPC178902
Intermediate Similarity	0.7063	NPC85276
Intermediate Similarity	0.7056	NPC329295
Intermediate Similarity	0.7045	NPC96275
Intermediate Similarity	0.7039	NPC302715
Intermediate Similarity	0.7032	NPC197921
Intermediate Similarity	0.7019	NPC202198
Intermediate Similarity	0.7014	NPC268572
Intermediate Similarity	0.7012	NPC244336
Intermediate Similarity	0.7	NPC471321
Intermediate Similarity	0.7	NPC471306
Remote Similarity	0.6993	NPC137096
Remote Similarity	0.6987	NPC189724
Remote Similarity	0.6987	NPC91953
Remote Similarity	0.6987	NPC83289
Remote Similarity	0.6987	NPC212850
Remote Similarity	0.6986	NPC27581
Remote Similarity	0.6986	NPC474862
Remote Similarity	0.6975	NPC13397
Remote Similarity	0.697	NPC29647
Remote Similarity	0.6966	NPC51047
Remote Similarity	0.6954	NPC126859
Remote Similarity	0.6954	NPC259665
Remote Similarity	0.6954	NPC89769
Remote Similarity	0.6951	NPC477564
Remote Similarity	0.6951	NPC323336
Remote Similarity	0.6951	NPC326349
Remote Similarity	0.6951	NPC2295
Remote Similarity	0.694	NPC29601
Remote Similarity	0.6939	NPC471315
Remote Similarity	0.6939	NPC471314
Remote Similarity	0.6933	NPC268763
Remote Similarity	0.6933	NPC476268
Remote Similarity	0.6933	NPC8305
Remote Similarity	0.6933	NPC66177
Remote Similarity	0.6933	NPC296712
Remote Similarity	0.6928	NPC241794
Remote Similarity	0.6923	NPC209377
Remote Similarity	0.6923	NPC4138
Remote Similarity	0.6923	NPC284183
Remote Similarity	0.6923	NPC121275
Remote Similarity	0.6919	NPC108434
Remote Similarity	0.6919	NPC475215
Remote Similarity	0.6918	NPC311658
Remote Similarity	0.6914	NPC56685
Remote Similarity	0.691	NPC102959
Remote Similarity	0.6906	NPC477638
Remote Similarity	0.6906	NPC477632
Remote Similarity	0.6905	NPC61004
Remote Similarity	0.6897	NPC43275
Remote Similarity	0.6887	NPC124802
Remote Similarity	0.6887	NPC478147
Remote Similarity	0.6882	NPC193853
Remote Similarity	0.6882	NPC56887
Remote Similarity	0.6882	NPC195392
Remote Similarity	0.6882	NPC223077
Remote Similarity	0.6879	NPC469360
Remote Similarity	0.6875	NPC283468
Remote Similarity	0.6875	NPC185838
Remote Similarity	0.6872	NPC60516
Remote Similarity	0.6871	NPC476742
Remote Similarity	0.6866	NPC125732
Remote Similarity	0.6864	NPC141957
Remote Similarity	0.6851	NPC476565
Remote Similarity	0.6842	NPC89831
Remote Similarity	0.6839	NPC6570
Remote Similarity	0.6829	NPC476741
Remote Similarity	0.6829	NPC244509
Remote Similarity	0.6828	NPC122009
Remote Similarity	0.6816	NPC246591
Remote Similarity	0.6815	NPC289381
Remote Similarity	0.6815	NPC155847
Remote Similarity	0.6813	NPC119569
Remote Similarity	0.6802	NPC66573
Remote Similarity	0.68	NPC477937
Remote Similarity	0.6796	NPC259350
Remote Similarity	0.6796	NPC223236
Remote Similarity	0.6795	NPC313694
Remote Similarity	0.6795	NPC242159
Remote Similarity	0.6793	NPC477550
Remote Similarity	0.6793	NPC477552
Remote Similarity	0.6791	NPC107619
Remote Similarity	0.679	NPC191376
Remote Similarity	0.679	NPC476743
Remote Similarity	0.679	NPC321505
Remote Similarity	0.679	NPC179825
Remote Similarity	0.6786	NPC290566
Remote Similarity	0.6786	NPC145638
Remote Similarity	0.6784	NPC81247
Remote Similarity	0.6784	NPC476573
Remote Similarity	0.6784	NPC35627
Remote Similarity	0.6783	NPC142599
Remote Similarity	0.6781	NPC319950
Remote Similarity	0.6778	NPC283207
Remote Similarity	0.6774	NPC218530
Remote Similarity	0.6763	NPC158277
Remote Similarity	0.6763	NPC109925
Remote Similarity	0.6755	NPC323775
Remote Similarity	0.6755	NPC236347
Remote Similarity	0.675	NPC314114
Remote Similarity	0.675	NPC473804
Remote Similarity	0.6748	NPC135538
Remote Similarity	0.6748	NPC476744
Remote Similarity	0.6748	NPC428
Remote Similarity	0.6748	NPC24233
Remote Similarity	0.6748	NPC147390
Remote Similarity	0.6748	NPC476571
Remote Similarity	0.6748	NPC246587
Remote Similarity	0.6747	NPC233926
Remote Similarity	0.6746	NPC63931
Remote Similarity	0.6744	NPC230611
Remote Similarity	0.6743	NPC45037
Remote Similarity	0.6742	NPC235194
Remote Similarity	0.674	NPC470728
Remote Similarity	0.6735	NPC321133
Remote Similarity	0.6735	NPC326232
Remote Similarity	0.6735	NPC17388

Drug Structure

NPD7066 OpenBabel08211711362D 43 45 0 0 1 0 0 0 0 0999 V2000 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 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 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 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 -5.1962 -0.0000 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 -0.8660 -1.5000 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 0.0000 -1.0000 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 -2.5981 -1.5000 0.0000 C 0 0 2 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 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 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 -5.1962 -1.0000 0.0000 C 0 0 2 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 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 -6.0622 -1.5000 0.0000 N 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 -4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 23 2 0 0 0 0 17 23 1 0 0 0 0 18 31 1 0 0 0 0 19 1 1 1 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 23 34 1 0 0 0 0 24 13 1 6 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 26 32 2 3 0 0 0 26 35 1 0 0 0 0 27 33 2 3 0 0 0 27 36 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013185
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311439
ChEBI
CAS Number

Drug Properties

Molecular Weight	487.26
ALogP	-2.0704
MLogP	3.66
XLogP	8.104
HDA	7
HBD	6
Rotatable Bonds	17
TPSA	147.31
RO5 Violation	3