NPASS drugs

Drug Information

Drug ID:	NPD3348
Drug Name:	Sb-742457
Molecular Formula:	C19H19N3O2S
Canonical SMILES:	O=S(=O)(c1cnc2c(c1)cccc2N1CCNCC1)c1ccccc1
Standard InCHI:	InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2
Standard InCHIKey:	JJZFWROHYSMCMU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3348

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	785
0.1-0.2	10944
0.2-0.3	13043
0.3-0.4	2907
0.4-0.5	1459
0.5-0.6	1102
0.6-0.7	553
0.7-0.8	97
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	0.7895	NPC175916
Intermediate Similarity	0.787	NPC469897
Intermediate Similarity	0.7853	NPC66699
Intermediate Similarity	0.7732	NPC124636
Intermediate Similarity	0.7692	NPC325903
Intermediate Similarity	0.7692	NPC193370
Intermediate Similarity	0.756	NPC469811
Intermediate Similarity	0.7546	NPC314102
Intermediate Similarity	0.7546	NPC251722
Intermediate Similarity	0.7515	NPC321911
Intermediate Similarity	0.75	NPC147810
Intermediate Similarity	0.75	NPC63545
Intermediate Similarity	0.7456	NPC179787
Intermediate Similarity	0.7456	NPC201380
Intermediate Similarity	0.7444	NPC280852
Intermediate Similarity	0.7414	NPC56765
Intermediate Similarity	0.7386	NPC317105
Intermediate Similarity	0.7368	NPC40070
Intermediate Similarity	0.7363	NPC173344
Intermediate Similarity	0.7341	NPC476219
Intermediate Similarity	0.733	NPC470203
Intermediate Similarity	0.7327	NPC149014
Intermediate Similarity	0.7326	NPC470233
Intermediate Similarity	0.7326	NPC216713
Intermediate Similarity	0.7318	NPC91895
Intermediate Similarity	0.7293	NPC297034
Intermediate Similarity	0.7289	NPC169433
Intermediate Similarity	0.7278	NPC46358
Intermediate Similarity	0.7273	NPC122141
Intermediate Similarity	0.7273	NPC470204
Intermediate Similarity	0.7268	NPC469308
Intermediate Similarity	0.7257	NPC236711
Intermediate Similarity	0.7255	NPC77022
Intermediate Similarity	0.7251	NPC470111
Intermediate Similarity	0.7246	NPC73767
Intermediate Similarity	0.7246	NPC88097
Intermediate Similarity	0.7232	NPC225018
Intermediate Similarity	0.7225	NPC470823
Intermediate Similarity	0.722	NPC216221
Intermediate Similarity	0.7216	NPC206819
Intermediate Similarity	0.7216	NPC318065
Intermediate Similarity	0.7202	NPC469783
Intermediate Similarity	0.7202	NPC469768
Intermediate Similarity	0.7202	NPC469779
Intermediate Similarity	0.7202	NPC469784
Intermediate Similarity	0.7202	NPC469761
Intermediate Similarity	0.7202	NPC469767
Intermediate Similarity	0.7202	NPC469780
Intermediate Similarity	0.7193	NPC288838
Intermediate Similarity	0.7184	NPC200214
Intermediate Similarity	0.7178	NPC282398
Intermediate Similarity	0.7175	NPC44773
Intermediate Similarity	0.7175	NPC215584
Intermediate Similarity	0.7169	NPC96102
Intermediate Similarity	0.7168	NPC53947
Intermediate Similarity	0.716	NPC469766
Intermediate Similarity	0.7159	NPC286427
Intermediate Similarity	0.7151	NPC471957
Intermediate Similarity	0.7143	NPC110126
Intermediate Similarity	0.7135	NPC164228
Intermediate Similarity	0.7134	NPC82295
Intermediate Similarity	0.7126	NPC84911
Intermediate Similarity	0.7126	NPC105127
Intermediate Similarity	0.7119	NPC221786
Intermediate Similarity	0.7119	NPC474880
Intermediate Similarity	0.7119	NPC41257
Intermediate Similarity	0.7119	NPC474791
Intermediate Similarity	0.7119	NPC475990
Intermediate Similarity	0.7118	NPC20144
Intermediate Similarity	0.7112	NPC467063
Intermediate Similarity	0.7102	NPC476464
Intermediate Similarity	0.7095	NPC90723
Intermediate Similarity	0.7095	NPC478182
Intermediate Similarity	0.7095	NPC478184
Intermediate Similarity	0.7088	NPC201634
Intermediate Similarity	0.7081	NPC245244
Intermediate Similarity	0.7081	NPC146373
Intermediate Similarity	0.7081	NPC166424
Intermediate Similarity	0.7066	NPC261195
Intermediate Similarity	0.7066	NPC29886
Intermediate Similarity	0.7062	NPC216643
Intermediate Similarity	0.7053	NPC103119
Intermediate Similarity	0.7045	NPC476297
Intermediate Similarity	0.7035	NPC314372
Intermediate Similarity	0.7033	NPC194411
Intermediate Similarity	0.7027	NPC248454
Intermediate Similarity	0.7022	NPC92796
Intermediate Similarity	0.7022	NPC293487
Intermediate Similarity	0.7022	NPC135141
Intermediate Similarity	0.7018	NPC190296
Intermediate Similarity	0.7018	NPC320863
Intermediate Similarity	0.7017	NPC56233
Intermediate Similarity	0.7016	NPC231536
Intermediate Similarity	0.7011	NPC471579
Intermediate Similarity	0.7006	NPC198988
Intermediate Similarity	0.7	NPC279081
Intermediate Similarity	0.7	NPC115611
Remote Similarity	0.6995	NPC82331
Remote Similarity	0.6983	NPC229173
Remote Similarity	0.6978	NPC63751
Remote Similarity	0.6973	NPC474958
Remote Similarity	0.6971	NPC105818
Remote Similarity	0.6971	NPC24678
Remote Similarity	0.6964	NPC325252
Remote Similarity	0.6961	NPC274229
Remote Similarity	0.6959	NPC88121
Remote Similarity	0.6936	NPC159856
Remote Similarity	0.6935	NPC68354
Remote Similarity	0.6923	NPC478183
Remote Similarity	0.6923	NPC150259
Remote Similarity	0.6919	NPC275305
Remote Similarity	0.6919	NPC37423
Remote Similarity	0.6914	NPC476322
Remote Similarity	0.691	NPC51054
Remote Similarity	0.6909	NPC476131
Remote Similarity	0.6901	NPC230002
Remote Similarity	0.6901	NPC284635
Remote Similarity	0.6897	NPC143872
Remote Similarity	0.6893	NPC25008
Remote Similarity	0.6893	NPC469760
Remote Similarity	0.6893	NPC469765
Remote Similarity	0.6893	NPC469786
Remote Similarity	0.6893	NPC259644
Remote Similarity	0.6893	NPC469763
Remote Similarity	0.6893	NPC73952
Remote Similarity	0.6878	NPC163055
Remote Similarity	0.6875	NPC33421
Remote Similarity	0.6875	NPC255909
Remote Similarity	0.6872	NPC469762
Remote Similarity	0.6867	NPC69914
Remote Similarity	0.6857	NPC21605
Remote Similarity	0.6856	NPC272458
Remote Similarity	0.6856	NPC216550
Remote Similarity	0.6855	NPC54102
Remote Similarity	0.6855	NPC162689
Remote Similarity	0.6854	NPC70922
Remote Similarity	0.6854	NPC80597
Remote Similarity	0.6854	NPC211572
Remote Similarity	0.6854	NPC212376
Remote Similarity	0.6854	NPC75540
Remote Similarity	0.6853	NPC265576
Remote Similarity	0.6851	NPC478185
Remote Similarity	0.6848	NPC97343
Remote Similarity	0.6848	NPC32534
Remote Similarity	0.6842	NPC108011
Remote Similarity	0.6839	NPC86288
Remote Similarity	0.6833	NPC477591
Remote Similarity	0.6829	NPC476140
Remote Similarity	0.6825	NPC307191
Remote Similarity	0.6816	NPC469785
Remote Similarity	0.681	NPC27740
Remote Similarity	0.6809	NPC215795
Remote Similarity	0.6809	NPC176199
Remote Similarity	0.6802	NPC2949
Remote Similarity	0.6802	NPC59084
Remote Similarity	0.6798	NPC161108
Remote Similarity	0.6786	NPC294693
Remote Similarity	0.678	NPC148592
Remote Similarity	0.6778	NPC193740
Remote Similarity	0.6778	NPC167635
Remote Similarity	0.6765	NPC218268
Remote Similarity	0.6763	NPC473868
Remote Similarity	0.6763	NPC63157
Remote Similarity	0.6757	NPC474897
Remote Similarity	0.6755	NPC59269
Remote Similarity	0.675	NPC91958
Remote Similarity	0.6748	NPC75726
Remote Similarity	0.6748	NPC31385
Remote Similarity	0.6748	NPC110602
Remote Similarity	0.6747	NPC89490
Remote Similarity	0.6743	NPC204141
Remote Similarity	0.6743	NPC470440
Remote Similarity	0.6743	NPC285731
Remote Similarity	0.6739	NPC474561
Remote Similarity	0.6739	NPC49954
Remote Similarity	0.6726	NPC101165
Remote Similarity	0.6724	NPC477977
Remote Similarity	0.6723	NPC288445
Remote Similarity	0.6721	NPC271797
Remote Similarity	0.6721	NPC21174
Remote Similarity	0.6721	NPC311276
Remote Similarity	0.6717	NPC272483
Remote Similarity	0.6707	NPC475105
Remote Similarity	0.6707	NPC475090
Remote Similarity	0.6707	NPC329896
Remote Similarity	0.6707	NPC122718
Remote Similarity	0.6704	NPC138842
Remote Similarity	0.6703	NPC279918
Remote Similarity	0.67	NPC475288
Remote Similarity	0.6687	NPC240136
Remote Similarity	0.6687	NPC471402
Remote Similarity	0.6687	NPC329825
Remote Similarity	0.6687	NPC81561
Remote Similarity	0.6687	NPC297486
Remote Similarity	0.6684	NPC94752
Remote Similarity	0.6684	NPC324149
Remote Similarity	0.6667	NPC282231
Remote Similarity	0.6667	NPC95783
Remote Similarity	0.6667	NPC34844
Remote Similarity	0.665	NPC326422

Drug Structure

NPD3348 OpenBabel08211703112D 26 29 0 0 0 0 0 0 0 0999 V2000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 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 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 20 26 1 0 0 0 0 23 25 2 0 0 0 0 24 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000391
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11256720
ChEBI
CAS Number

Drug Properties

Molecular Weight	353.12
ALogP	-0.786
MLogP	2.89
XLogP	3.029
HDA	5
HBD	1
Rotatable Bonds	3
TPSA	70.68
RO5 Violation	0