NPASS drugs

Drug Information

Drug ID:	NPD4333
Drug Name:	RO-5126766
Molecular Formula:	C21H18FN5O5S
Canonical SMILES:	CNS(=O)(=O)Nc1nccc(c1F)Cc1c(=O)oc2c(c1C)ccc(c2)Oc1ncccn1
Standard InCHI:	InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
Standard InCHIKey:	LMMJFBMMJUMSJS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4333

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	375
0.1-0.2	2918
0.2-0.3	9749
0.3-0.4	3527
0.4-0.5	11573
0.5-0.6	2415
0.6-0.7	333
0.7-0.8	0
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
Remote Similarity	0.6828	NPC127085
Remote Similarity	0.679	NPC187145
Remote Similarity	0.6745	NPC56271
Remote Similarity	0.664	NPC160666
Remote Similarity	0.6624	NPC242923
Remote Similarity	0.6594	NPC473053
Remote Similarity	0.6581	NPC210256
Remote Similarity	0.6579	NPC289786
Remote Similarity	0.6573	NPC201508
Remote Similarity	0.6561	NPC119134
Remote Similarity	0.656	NPC90875
Remote Similarity	0.6546	NPC233334
Remote Similarity	0.6546	NPC471004
Remote Similarity	0.6543	NPC54066
Remote Similarity	0.6538	NPC469440
Remote Similarity	0.6531	NPC322482
Remote Similarity	0.6529	NPC473822
Remote Similarity	0.6527	NPC471603
Remote Similarity	0.652	NPC255800
Remote Similarity	0.652	NPC96584
Remote Similarity	0.6511	NPC289086
Remote Similarity	0.6491	NPC475411
Remote Similarity	0.6475	NPC469439
Remote Similarity	0.6459	NPC107123
Remote Similarity	0.6456	NPC193238
Remote Similarity	0.6456	NPC475835
Remote Similarity	0.6444	NPC290689
Remote Similarity	0.6435	NPC103230
Remote Similarity	0.6434	NPC308906
Remote Similarity	0.6423	NPC216612
Remote Similarity	0.6422	NPC224928
Remote Similarity	0.642	NPC124313
Remote Similarity	0.6406	NPC207283
Remote Similarity	0.6406	NPC84164
Remote Similarity	0.6402	NPC150447
Remote Similarity	0.64	NPC24019
Remote Similarity	0.64	NPC115595
Remote Similarity	0.6397	NPC130570
Remote Similarity	0.6393	NPC314270
Remote Similarity	0.6381	NPC15406
Remote Similarity	0.6376	NPC471178
Remote Similarity	0.6375	NPC470020
Remote Similarity	0.6371	NPC21638
Remote Similarity	0.6371	NPC36229
Remote Similarity	0.6371	NPC476581
Remote Similarity	0.6371	NPC16452
Remote Similarity	0.6368	NPC287437
Remote Similarity	0.6364	NPC236668
Remote Similarity	0.6359	NPC124542
Remote Similarity	0.6359	NPC471177
Remote Similarity	0.6359	NPC59779
Remote Similarity	0.6357	NPC471013
Remote Similarity	0.6357	NPC148896
Remote Similarity	0.6357	NPC180668
Remote Similarity	0.6356	NPC122463
Remote Similarity	0.6356	NPC470474
Remote Similarity	0.6353	NPC30540
Remote Similarity	0.6352	NPC206343
Remote Similarity	0.6352	NPC477908
Remote Similarity	0.6342	NPC295452
Remote Similarity	0.6342	NPC171393
Remote Similarity	0.6341	NPC477901
Remote Similarity	0.6337	NPC146976
Remote Similarity	0.6332	NPC472289
Remote Similarity	0.6332	NPC475533
Remote Similarity	0.633	NPC328928
Remote Similarity	0.6326	NPC318068
Remote Similarity	0.6322	NPC10904
Remote Similarity	0.6322	NPC292517
Remote Similarity	0.632	NPC195268
Remote Similarity	0.632	NPC133140
Remote Similarity	0.6318	NPC477805
Remote Similarity	0.6318	NPC477806
Remote Similarity	0.6318	NPC477795
Remote Similarity	0.6318	NPC477796
Remote Similarity	0.6316	NPC61350
Remote Similarity	0.6311	NPC30570
Remote Similarity	0.6311	NPC62995
Remote Similarity	0.631	NPC473639
Remote Similarity	0.631	NPC476999
Remote Similarity	0.6308	NPC475315
Remote Similarity	0.6308	NPC324619
Remote Similarity	0.6305	NPC477900
Remote Similarity	0.6305	NPC473449
Remote Similarity	0.6305	NPC471615
Remote Similarity	0.6305	NPC477899
Remote Similarity	0.6305	NPC125597
Remote Similarity	0.6304	NPC99891
Remote Similarity	0.6303	NPC285558
Remote Similarity	0.6301	NPC472555
Remote Similarity	0.6298	NPC476582
Remote Similarity	0.6298	NPC476578
Remote Similarity	0.6298	NPC4071
Remote Similarity	0.6298	NPC183537
Remote Similarity	0.6298	NPC137353
Remote Similarity	0.6296	NPC476287
Remote Similarity	0.6293	NPC78609
Remote Similarity	0.629	NPC235364
Remote Similarity	0.629	NPC477911
Remote Similarity	0.6288	NPC472435
Remote Similarity	0.6286	NPC469727
Remote Similarity	0.6286	NPC162812
Remote Similarity	0.6283	NPC144114
Remote Similarity	0.6276	NPC323345
Remote Similarity	0.6276	NPC470164
Remote Similarity	0.6275	NPC108342
Remote Similarity	0.6275	NPC174049
Remote Similarity	0.6275	NPC472099
Remote Similarity	0.627	NPC116622
Remote Similarity	0.6265	NPC471614
Remote Similarity	0.6255	NPC296482
Remote Similarity	0.6255	NPC264176
Remote Similarity	0.6255	NPC202768
Remote Similarity	0.6255	NPC53069
Remote Similarity	0.625	NPC189903
Remote Similarity	0.625	NPC182907
Remote Similarity	0.625	NPC60621
Remote Similarity	0.625	NPC473317
Remote Similarity	0.625	NPC471015
Remote Similarity	0.6245	NPC148183
Remote Similarity	0.6245	NPC31930
Remote Similarity	0.6245	NPC161801
Remote Similarity	0.6245	NPC152768
Remote Similarity	0.624	NPC26881
Remote Similarity	0.6236	NPC77878
Remote Similarity	0.6235	NPC250178
Remote Similarity	0.6234	NPC165349
Remote Similarity	0.6234	NPC329708
Remote Similarity	0.6234	NPC47059
Remote Similarity	0.6234	NPC264166
Remote Similarity	0.6234	NPC274291
Remote Similarity	0.6234	NPC118832
Remote Similarity	0.6231	NPC215837
Remote Similarity	0.623	NPC471762
Remote Similarity	0.6226	NPC166722
Remote Similarity	0.6225	NPC210434
Remote Similarity	0.622	NPC49547
Remote Similarity	0.6217	NPC472436
Remote Similarity	0.6217	NPC284685
Remote Similarity	0.6215	NPC470018
Remote Similarity	0.6208	NPC309498
Remote Similarity	0.6207	NPC469390
Remote Similarity	0.6206	NPC469792
Remote Similarity	0.6206	NPC91125
Remote Similarity	0.6204	NPC4421
Remote Similarity	0.6204	NPC264674
Remote Similarity	0.6198	NPC174758
Remote Similarity	0.6198	NPC174672
Remote Similarity	0.6198	NPC51854
Remote Similarity	0.6194	NPC212768
Remote Similarity	0.6194	NPC473115
Remote Similarity	0.6194	NPC75600
Remote Similarity	0.6194	NPC158020
Remote Similarity	0.6194	NPC473089
Remote Similarity	0.6194	NPC191489
Remote Similarity	0.6194	NPC6576
Remote Similarity	0.619	NPC74575
Remote Similarity	0.6189	NPC202605
Remote Similarity	0.6189	NPC112206
Remote Similarity	0.6185	NPC477903
Remote Similarity	0.6183	NPC313189
Remote Similarity	0.6181	NPC260434
Remote Similarity	0.6179	NPC42678
Remote Similarity	0.6179	NPC477909
Remote Similarity	0.6179	NPC477907
Remote Similarity	0.6173	NPC123976
Remote Similarity	0.6173	NPC167860
Remote Similarity	0.6169	NPC48317
Remote Similarity	0.6169	NPC168209
Remote Similarity	0.6166	NPC66777
Remote Similarity	0.6165	NPC326930
Remote Similarity	0.6165	NPC85879
Remote Similarity	0.6165	NPC53255
Remote Similarity	0.6165	NPC475301
Remote Similarity	0.6161	NPC474881
Remote Similarity	0.616	NPC9729
Remote Similarity	0.6157	NPC129897
Remote Similarity	0.6157	NPC74619
Remote Similarity	0.6144	NPC78767
Remote Similarity	0.6144	NPC473814
Remote Similarity	0.6142	NPC13603
Remote Similarity	0.6135	NPC122436
Remote Similarity	0.6133	NPC22481
Remote Similarity	0.6132	NPC48042
Remote Similarity	0.6132	NPC304179
Remote Similarity	0.6132	NPC472550
Remote Similarity	0.613	NPC75179
Remote Similarity	0.613	NPC142385
Remote Similarity	0.6129	NPC62367
Remote Similarity	0.6128	NPC93390
Remote Similarity	0.6128	NPC146724
Remote Similarity	0.6126	NPC323244
Remote Similarity	0.6126	NPC157931
Remote Similarity	0.6124	NPC472061
Remote Similarity	0.6124	NPC476995
Remote Similarity	0.6122	NPC318299
Remote Similarity	0.6122	NPC96405
Remote Similarity	0.6122	NPC171409
Remote Similarity	0.6121	NPC44354
Remote Similarity	0.612	NPC477912

Drug Structure

NPD4333 OpenBabel08211705262D 35 38 0 0 0 0 0 0 0 0999 V2000 3.4641 -3.0000 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 7.7942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 6.9282 -3.0000 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 6.9282 -4.0000 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 4.3301 -1.5000 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 1.7321 -1.0000 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 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 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 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 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 -1.5000 0.8660 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 1 12 1 0 0 0 0 2 23 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 25 1 0 0 0 0 8 26 2 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 16 20 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 20 32 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 21 31 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 27 33 1 0 0 0 0 27 35 1 0 0 0 0 29 33 2 0 0 0 0 30 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002388
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	471.10
ALogP	0.0638
MLogP	2.45
XLogP	2.244
HDA	8
HBD	2
Rotatable Bonds	10
TPSA	140.78
RO5 Violation	0