NPASS drugs

Drug Information

Drug ID:	NPD3200
Drug Name:
Molecular Formula:	C18H35N3O12
Canonical SMILES:	NC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI:	InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16-,17-,18-/m1/s1
Standard InCHIKey:	NZCOZAMBHLSNDW-GUKOCFKPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3200

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	110
0.1-0.2	5142
0.2-0.3	17262
0.3-0.4	6385
0.4-0.5	1608
0.5-0.6	300
0.6-0.7	47
0.7-0.8	19
0.8-0.85	2
0.85-0.9	2
0.9-0.95	5
0.95-1	8

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	0.9877	NPC314007
High Similarity	0.9877	NPC477060
High Similarity	0.9877	NPC314408
High Similarity	0.9877	NPC43850
High Similarity	0.9877	NPC123746
High Similarity	0.9639	NPC195969
High Similarity	0.9639	NPC176381
High Similarity	0.9512	NPC313552
High Similarity	0.9398	NPC214376
High Similarity	0.9375	NPC315969
High Similarity	0.9302	NPC315334
High Similarity	0.9259	NPC263058
High Similarity	0.9091	NPC330590
High Similarity	0.8889	NPC318258
High Similarity	0.8696	NPC315036
Intermediate Similarity	0.8495	NPC471628
Intermediate Similarity	0.8495	NPC56298
Intermediate Similarity	0.7857	NPC221148
Intermediate Similarity	0.7692	NPC470282
Intermediate Similarity	0.7674	NPC316807
Intermediate Similarity	0.7625	NPC322801
Intermediate Similarity	0.7625	NPC291650
Intermediate Similarity	0.7625	NPC129100
Intermediate Similarity	0.7586	NPC70574
Intermediate Similarity	0.7582	NPC306838
Intermediate Similarity	0.7573	NPC57436
Intermediate Similarity	0.7573	NPC121479
Intermediate Similarity	0.7471	NPC98750
Intermediate Similarity	0.7416	NPC36927
Intermediate Similarity	0.7416	NPC271772
Intermediate Similarity	0.7358	NPC241597
Intermediate Similarity	0.7191	NPC83248
Intermediate Similarity	0.7191	NPC100204
Intermediate Similarity	0.7188	NPC328646
Intermediate Similarity	0.7143	NPC165119
Intermediate Similarity	0.7111	NPC471420
Remote Similarity	0.6989	NPC192025
Remote Similarity	0.6989	NPC125253
Remote Similarity	0.6989	NPC253975
Remote Similarity	0.6915	NPC83839
Remote Similarity	0.6889	NPC150557
Remote Similarity	0.6875	NPC470284
Remote Similarity	0.6842	NPC94319
Remote Similarity	0.6744	NPC327486
Remote Similarity	0.6744	NPC223174
Remote Similarity	0.6744	NPC327753
Remote Similarity	0.6636	NPC317534
Remote Similarity	0.6535	NPC470283
Remote Similarity	0.65	NPC208537
Remote Similarity	0.65	NPC270005
Remote Similarity	0.6413	NPC314772
Remote Similarity	0.6413	NPC314968
Remote Similarity	0.641	NPC20035
Remote Similarity	0.6341	NPC317023
Remote Similarity	0.6321	NPC42320
Remote Similarity	0.6321	NPC188453
Remote Similarity	0.6316	NPC313813
Remote Similarity	0.6289	NPC476523
Remote Similarity	0.622	NPC472025
Remote Similarity	0.6196	NPC244539
Remote Similarity	0.6145	NPC290179
Remote Similarity	0.6145	NPC34877
Remote Similarity	0.6129	NPC313762
Remote Similarity	0.6125	NPC242073
Remote Similarity	0.6125	NPC58629
Remote Similarity	0.6125	NPC269166
Remote Similarity	0.6125	NPC145112
Remote Similarity	0.6125	NPC67660
Remote Similarity	0.6125	NPC246558
Remote Similarity	0.6125	NPC165198
Remote Similarity	0.6125	NPC157514
Remote Similarity	0.6125	NPC89145
Remote Similarity	0.6125	NPC107914
Remote Similarity	0.6053	NPC314306
Remote Similarity	0.6049	NPC303727
Remote Similarity	0.6036	NPC59589
Remote Similarity	0.6033	NPC68327
Remote Similarity	0.6	NPC477762
Remote Similarity	0.6	NPC477755
Remote Similarity	0.6	NPC477763
Remote Similarity	0.6	NPC477753
Remote Similarity	0.6	NPC477750
Remote Similarity	0.6	NPC477757
Remote Similarity	0.5977	NPC6848
Remote Similarity	0.5934	NPC476695
Remote Similarity	0.5934	NPC476694
Remote Similarity	0.5934	NPC476696
Remote Similarity	0.593	NPC17455
Remote Similarity	0.5909	NPC314398
Remote Similarity	0.5909	NPC239705
Remote Similarity	0.5909	NPC315980
Remote Similarity	0.5909	NPC314413
Remote Similarity	0.5875	NPC326533
Remote Similarity	0.587	NPC474468
Remote Similarity	0.5868	NPC139857
Remote Similarity	0.5865	NPC475603
Remote Similarity	0.5865	NPC61894
Remote Similarity	0.5856	NPC322449
Remote Similarity	0.5856	NPC166242
Remote Similarity	0.5856	NPC62845
Remote Similarity	0.5856	NPC189854
Remote Similarity	0.5856	NPC92874
Remote Similarity	0.5804	NPC475918
Remote Similarity	0.5804	NPC10897
Remote Similarity	0.5804	NPC325900
Remote Similarity	0.5778	NPC471418
Remote Similarity	0.5772	NPC75839
Remote Similarity	0.5747	NPC150680
Remote Similarity	0.5747	NPC22774
Remote Similarity	0.5747	NPC2432
Remote Similarity	0.5747	NPC306462
Remote Similarity	0.5747	NPC69669
Remote Similarity	0.5747	NPC218150
Remote Similarity	0.5732	NPC130683
Remote Similarity	0.5732	NPC323361
Remote Similarity	0.573	NPC76881
Remote Similarity	0.573	NPC471761
Remote Similarity	0.573	NPC12040
Remote Similarity	0.573	NPC471760
Remote Similarity	0.573	NPC190418
Remote Similarity	0.5714	NPC268922
Remote Similarity	0.5714	NPC67099
Remote Similarity	0.5714	NPC148424
Remote Similarity	0.5714	NPC8979
Remote Similarity	0.5714	NPC250619
Remote Similarity	0.5698	NPC143326
Remote Similarity	0.5679	NPC124963
Remote Similarity	0.5679	NPC23134
Remote Similarity	0.5679	NPC233726
Remote Similarity	0.5667	NPC477751
Remote Similarity	0.5667	NPC477752
Remote Similarity	0.5667	NPC477756
Remote Similarity	0.5667	NPC477764
Remote Similarity	0.5636	NPC225978
Remote Similarity	0.5636	NPC271207
Remote Similarity	0.5636	NPC206711
Remote Similarity	0.5636	NPC255175
Remote Similarity	0.5632	NPC472026
Remote Similarity	0.5618	NPC471780
Remote Similarity	0.5618	NPC142290
Remote Similarity	0.5618	NPC198341
Remote Similarity	0.5618	NPC471892
Remote Similarity	0.5618	NPC223386
Remote Similarity	0.5618	NPC75435
Remote Similarity	0.5604	NPC477758
Remote Similarity	0.5604	NPC477759
Remote Similarity	0.5604	NPC477761
Remote Similarity	0.5604	NPC477754
Remote Similarity	0.5604	NPC477760

Drug Structure

NPD3200 OpenBabel08211702562D 47 49 0 0 1 0 0 0 0 0999 V2000 -0.8487 -3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -2.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -2.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0922 -2.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9409 -2.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8487 1.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9409 -1.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6974 0.9800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0922 -0.9800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6974 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8487 -1.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6974 -1.9600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.9600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2435 -1.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8487 -0.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9409 -4.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -3.4300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -3.4300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -0.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 -0.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -0.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -0.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -3.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 -5.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -4.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -4.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 -2.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 -1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 0.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 0.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 19 1 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 1 0 0 0 5 16 1 0 0 0 0 5 21 1 1 0 0 0 6 2 1 6 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 7 3 1 6 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 1 0 0 0 9 11 1 0 0 0 0 9 24 1 1 0 0 0 10 12 1 0 0 0 0 10 25 1 6 0 0 0 11 13 1 0 0 0 0 11 26 1 6 0 0 0 12 17 1 0 0 0 0 12 27 1 1 0 0 0 13 18 1 0 0 0 0 13 28 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 1 0 0 0 15 32 1 6 0 0 0 16 33 1 6 0 0 0 17 30 1 0 0 0 0 17 32 1 1 0 0 0 18 31 1 0 0 0 0 18 33 1 1 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010893
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3040841
ChEBI
CAS Number

Drug Properties

Molecular Weight	485.22
ALogP	-7.2041
MLogP	1.79
XLogP	-5.419
HDA	15
HBD	11
Rotatable Bonds	17
TPSA	276.82
RO5 Violation	2