NPASS drugs

Drug Information

Drug ID:	NPD6867
Drug Name:
Molecular Formula:	C27H35N5O7S
Canonical SMILES:	CSCC[C@@H](C(=O)O)N=C([C@@H](N=C(CN=C(CN=C([C@H](Cc1ccc(cc1)O)N)O)O)O)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1
Standard InCHIKey:	YFGBQHOOROIVKG-FKBYEOEOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6867

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	91
0.1-0.2	727
0.2-0.3	3201
0.3-0.4	9446
0.4-0.5	7274
0.5-0.6	8942
0.6-0.7	1033
0.7-0.8	158
0.8-0.85	16
0.85-0.9	1
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	0.9237	NPC326966
High Similarity	0.8939	NPC325651
Intermediate Similarity	0.8467	NPC244866
Intermediate Similarity	0.8462	NPC283760
Intermediate Similarity	0.8409	NPC27581
Intermediate Similarity	0.8182	NPC319950
Intermediate Similarity	0.8154	NPC317254
Intermediate Similarity	0.8134	NPC474862
Intermediate Similarity	0.8112	NPC197921
Intermediate Similarity	0.8063	NPC153554
Intermediate Similarity	0.8056	NPC469360
Intermediate Similarity	0.8056	NPC91953
Intermediate Similarity	0.8043	NPC296712
Intermediate Similarity	0.8042	NPC48202
Intermediate Similarity	0.803	NPC311737
Intermediate Similarity	0.803	NPC38458
Intermediate Similarity	0.8028	NPC6570
Intermediate Similarity	0.8	NPC45191
Intermediate Similarity	0.7986	NPC478147
Intermediate Similarity	0.7955	NPC106551
Intermediate Similarity	0.7955	NPC188867
Intermediate Similarity	0.7955	NPC281686
Intermediate Similarity	0.7955	NPC82963
Intermediate Similarity	0.7887	NPC267237
Intermediate Similarity	0.7868	NPC142577
Intermediate Similarity	0.7857	NPC469243
Intermediate Similarity	0.7803	NPC118202
Intermediate Similarity	0.7785	NPC315388
Intermediate Similarity	0.7778	NPC239697
Intermediate Similarity	0.7778	NPC6913
Intermediate Similarity	0.7742	NPC475544
Intermediate Similarity	0.7727	NPC323336
Intermediate Similarity	0.7727	NPC326349
Intermediate Similarity	0.7714	NPC476353
Intermediate Similarity	0.7707	NPC223207
Intermediate Similarity	0.7692	NPC258056
Intermediate Similarity	0.7687	NPC168861
Intermediate Similarity	0.7671	NPC214988
Intermediate Similarity	0.7658	NPC290755
Intermediate Similarity	0.7658	NPC304074
Intermediate Similarity	0.7658	NPC471771
Intermediate Similarity	0.7634	NPC474149
Intermediate Similarity	0.7619	NPC476989
Intermediate Similarity	0.7615	NPC96224
Intermediate Similarity	0.7615	NPC24101
Intermediate Similarity	0.76	NPC16188
Intermediate Similarity	0.7597	NPC473580
Intermediate Similarity	0.7597	NPC231705
Intermediate Similarity	0.7595	NPC63931
Intermediate Similarity	0.7574	NPC142638
Intermediate Similarity	0.7574	NPC317784
Intermediate Similarity	0.7547	NPC61004
Intermediate Similarity	0.7538	NPC142297
Intermediate Similarity	0.7536	NPC324702
Intermediate Similarity	0.7536	NPC326079
Intermediate Similarity	0.7533	NPC81026
Intermediate Similarity	0.7519	NPC474584
Intermediate Similarity	0.7516	NPC198254
Intermediate Similarity	0.7516	NPC274198
Intermediate Similarity	0.75	NPC319579
Intermediate Similarity	0.75	NPC132771
Intermediate Similarity	0.75	NPC56635
Intermediate Similarity	0.7483	NPC271808
Intermediate Similarity	0.7481	NPC153690
Intermediate Similarity	0.7467	NPC266741
Intermediate Similarity	0.7448	NPC470392
Intermediate Similarity	0.7413	NPC145888
Intermediate Similarity	0.7413	NPC16031
Intermediate Similarity	0.7413	NPC161593
Intermediate Similarity	0.7407	NPC276506
Intermediate Similarity	0.7403	NPC233702
Intermediate Similarity	0.7391	NPC268572
Intermediate Similarity	0.7368	NPC83790
Intermediate Similarity	0.7368	NPC128237
Intermediate Similarity	0.7364	NPC178902
Intermediate Similarity	0.7355	NPC202198
Intermediate Similarity	0.7338	NPC473491
Intermediate Similarity	0.7333	NPC196243
Intermediate Similarity	0.7329	NPC88667
Intermediate Similarity	0.7328	NPC327481
Intermediate Similarity	0.7324	NPC4974
Intermediate Similarity	0.7301	NPC46009
Intermediate Similarity	0.7297	NPC64205
Intermediate Similarity	0.7284	NPC328649
Intermediate Similarity	0.7267	NPC259800
Intermediate Similarity	0.7267	NPC318984
Intermediate Similarity	0.7267	NPC328137
Intermediate Similarity	0.7267	NPC317741
Intermediate Similarity	0.7267	NPC282087
Intermediate Similarity	0.7267	NPC318028
Intermediate Similarity	0.7267	NPC241086
Intermediate Similarity	0.7262	NPC477637
Intermediate Similarity	0.726	NPC257390
Intermediate Similarity	0.725	NPC241794
Intermediate Similarity	0.7244	NPC56685
Intermediate Similarity	0.7233	NPC244336
Intermediate Similarity	0.723	NPC71888
Intermediate Similarity	0.723	NPC470441
Intermediate Similarity	0.723	NPC120114
Intermediate Similarity	0.7212	NPC248670
Intermediate Similarity	0.7212	NPC306804
Intermediate Similarity	0.7212	NPC273755
Intermediate Similarity	0.7211	NPC328070
Intermediate Similarity	0.7206	NPC309808
Intermediate Similarity	0.72	NPC477638
Intermediate Similarity	0.72	NPC477632
Intermediate Similarity	0.72	NPC322526
Intermediate Similarity	0.7197	NPC39431
Intermediate Similarity	0.7194	NPC122009
Intermediate Similarity	0.7185	NPC163674
Intermediate Similarity	0.7185	NPC227553
Intermediate Similarity	0.7183	NPC35996
Intermediate Similarity	0.7178	NPC209463
Intermediate Similarity	0.7178	NPC294516
Intermediate Similarity	0.7178	NPC107938
Intermediate Similarity	0.717	NPC212699
Intermediate Similarity	0.717	NPC207675
Intermediate Similarity	0.7169	NPC471165
Intermediate Similarity	0.7169	NPC158277
Intermediate Similarity	0.7163	NPC86966
Intermediate Similarity	0.7163	NPC56634
Intermediate Similarity	0.7153	NPC477937
Intermediate Similarity	0.7152	NPC326860
Intermediate Similarity	0.7152	NPC197239
Intermediate Similarity	0.7152	NPC476268
Intermediate Similarity	0.7152	NPC89831
Intermediate Similarity	0.7143	NPC43275
Intermediate Similarity	0.7143	NPC48909
Intermediate Similarity	0.7134	NPC280022
Intermediate Similarity	0.7133	NPC313694
Intermediate Similarity	0.7133	NPC473055
Intermediate Similarity	0.7133	NPC473052
Intermediate Similarity	0.7133	NPC242159
Intermediate Similarity	0.7133	NPC309667
Intermediate Similarity	0.7132	NPC125732
Intermediate Similarity	0.7126	NPC50016
Intermediate Similarity	0.7125	NPC287757
Intermediate Similarity	0.7125	NPC319320
Intermediate Similarity	0.7122	NPC283468
Intermediate Similarity	0.7108	NPC475532
Intermediate Similarity	0.7103	NPC321561
Intermediate Similarity	0.7097	NPC17760
Intermediate Similarity	0.7092	NPC112823
Intermediate Similarity	0.7091	NPC475204
Intermediate Similarity	0.7091	NPC40234
Intermediate Similarity	0.7091	NPC475123
Intermediate Similarity	0.7089	NPC476742
Intermediate Similarity	0.7086	NPC471201
Intermediate Similarity	0.7083	NPC47667
Intermediate Similarity	0.7075	NPC474091
Intermediate Similarity	0.7071	NPC314992
Intermediate Similarity	0.7066	NPC165285
Intermediate Similarity	0.7059	NPC329011
Intermediate Similarity	0.7059	NPC326241
Intermediate Similarity	0.7054	NPC107619
Intermediate Similarity	0.7051	NPC13470
Intermediate Similarity	0.705	NPC2265
Intermediate Similarity	0.7048	NPC230611
Intermediate Similarity	0.7044	NPC476741
Intermediate Similarity	0.7044	NPC244509
Intermediate Similarity	0.7041	NPC194671
Intermediate Similarity	0.7041	NPC45037
Intermediate Similarity	0.7041	NPC269750
Intermediate Similarity	0.7037	NPC145638
Intermediate Similarity	0.7037	NPC290566
Intermediate Similarity	0.7032	NPC119569
Intermediate Similarity	0.7027	NPC275538
Intermediate Similarity	0.7025	NPC261934
Intermediate Similarity	0.7025	NPC262166
Intermediate Similarity	0.7025	NPC5194
Intermediate Similarity	0.7011	NPC478005
Intermediate Similarity	0.7006	NPC137627
Intermediate Similarity	0.7006	NPC476743
Intermediate Similarity	0.7006	NPC20755
Intermediate Similarity	0.7	NPC254088
Intermediate Similarity	0.7	NPC275104
Remote Similarity	0.6994	NPC133470
Remote Similarity	0.6994	NPC191863
Remote Similarity	0.6994	NPC289776
Remote Similarity	0.6993	NPC212850
Remote Similarity	0.6993	NPC189724
Remote Similarity	0.6993	NPC83289
Remote Similarity	0.6993	NPC468984
Remote Similarity	0.6986	NPC210950
Remote Similarity	0.6986	NPC199738
Remote Similarity	0.6978	NPC10286
Remote Similarity	0.6978	NPC197470
Remote Similarity	0.6978	NPC213
Remote Similarity	0.6972	NPC477061
Remote Similarity	0.6972	NPC45777
Remote Similarity	0.6971	NPC477636
Remote Similarity	0.697	NPC164859
Remote Similarity	0.6968	NPC473804
Remote Similarity	0.6966	NPC95733
Remote Similarity	0.6966	NPC62101
Remote Similarity	0.6964	NPC279871
Remote Similarity	0.6964	NPC17698
Remote Similarity	0.6964	NPC473402
Remote Similarity	0.6964	NPC473354
Remote Similarity	0.6964	NPC155506

Drug Structure

NPD6867 OpenBabel08211710072D 48 49 0 0 1 0 0 0 0 0999 V2000 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 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 6.9282 -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 6.9282 -2.0000 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 1.7321 0.0000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 4.0000 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 3.4641 3.0000 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 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 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 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 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 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 2 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 23 1 0 0 0 0 15 30 1 0 0 0 0 16 24 1 0 0 0 0 16 29 1 0 0 0 0 19 33 1 0 0 0 0 20 13 1 6 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 11 1 1 0 0 0 21 27 1 0 0 0 0 21 32 1 0 0 0 0 22 14 1 1 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 23 29 2 3 0 0 0 23 34 1 0 0 0 0 24 31 2 3 0 0 0 24 35 1 0 0 0 0 25 30 2 3 0 0 0 25 36 1 0 0 0 0 26 32 2 3 0 0 0 26 37 1 0 0 0 0 27 38 2 0 0 0 0 27 39 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 35 45 1 0 0 0 0 36 46 1 0 0 0 0 37 47 1 0 0 0 0 39 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000931
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	443363
ChEBI
CAS Number

Drug Properties

Molecular Weight	573.23
ALogP	-2.11
MLogP	3
XLogP	0.903
HDA	11
HBD	7
Rotatable Bonds	24
TPSA	239.21
RO5 Violation	3