NPASS drugs

Drug Information

Drug ID:	NPD3540
Drug Name:	Briciclib
Molecular Formula:	C19H23O10PS
Canonical SMILES:	COc1cc(OC)c(c(c1)OC)/C=C/S(=O)(=O)Cc1ccc(c(c1)OP(=O)(O)O)OC
Standard InCHI:	InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+
Standard InCHIKey:	LXENKEWVEVKKGV-BQYQJAHWSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3540

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	331
0.1-0.2	1565
0.2-0.3	5620
0.3-0.4	8914
0.4-0.5	2521
0.5-0.6	5106
0.6-0.7	5704
0.7-0.8	1092
0.8-0.85	37
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	0.8244	NPC123948
Intermediate Similarity	0.8195	NPC475961
Intermediate Similarity	0.8195	NPC254625
Intermediate Similarity	0.8175	NPC105925
Intermediate Similarity	0.8175	NPC82483
Intermediate Similarity	0.8175	NPC299584
Intermediate Similarity	0.8175	NPC265483
Intermediate Similarity	0.8148	NPC75713
Intermediate Similarity	0.8116	NPC214406
Intermediate Similarity	0.8116	NPC78974
Intermediate Similarity	0.8116	NPC223136
Intermediate Similarity	0.8116	NPC28730
Intermediate Similarity	0.8116	NPC103823
Intermediate Similarity	0.8116	NPC18924
Intermediate Similarity	0.8116	NPC44748
Intermediate Similarity	0.8074	NPC166759
Intermediate Similarity	0.8074	NPC472596
Intermediate Similarity	0.8058	NPC124452
Intermediate Similarity	0.8058	NPC324112
Intermediate Similarity	0.8058	NPC74817
Intermediate Similarity	0.8058	NPC169474
Intermediate Similarity	0.8058	NPC159968
Intermediate Similarity	0.8058	NPC82679
Intermediate Similarity	0.8058	NPC293054
Intermediate Similarity	0.8058	NPC236791
Intermediate Similarity	0.8058	NPC246620
Intermediate Similarity	0.8058	NPC242032
Intermediate Similarity	0.8058	NPC282000
Intermediate Similarity	0.8043	NPC234400
Intermediate Similarity	0.8043	NPC60885
Intermediate Similarity	0.8029	NPC95168
Intermediate Similarity	0.8029	NPC233526
Intermediate Similarity	0.8029	NPC282496
Intermediate Similarity	0.8015	NPC477886
Intermediate Similarity	0.8	NPC474623
Intermediate Similarity	0.8	NPC474651
Intermediate Similarity	0.8	NPC474565
Intermediate Similarity	0.7986	NPC223953
Intermediate Similarity	0.7986	NPC244364
Intermediate Similarity	0.7956	NPC71579
Intermediate Similarity	0.7956	NPC261661
Intermediate Similarity	0.7956	NPC262253
Intermediate Similarity	0.7956	NPC473411
Intermediate Similarity	0.7943	NPC10225
Intermediate Similarity	0.7943	NPC469951
Intermediate Similarity	0.7943	NPC469963
Intermediate Similarity	0.7943	NPC58164
Intermediate Similarity	0.7926	NPC308217
Intermediate Similarity	0.7926	NPC15805
Intermediate Similarity	0.7914	NPC193544
Intermediate Similarity	0.7914	NPC233410
Intermediate Similarity	0.7914	NPC221077
Intermediate Similarity	0.7914	NPC203133
Intermediate Similarity	0.7914	NPC116907
Intermediate Similarity	0.7914	NPC57490
Intermediate Similarity	0.7914	NPC475169
Intermediate Similarity	0.7914	NPC17943
Intermediate Similarity	0.7914	NPC117214
Intermediate Similarity	0.7914	NPC298757
Intermediate Similarity	0.7914	NPC251855
Intermediate Similarity	0.7914	NPC208950
Intermediate Similarity	0.7914	NPC472093
Intermediate Similarity	0.791	NPC304208
Intermediate Similarity	0.791	NPC52464
Intermediate Similarity	0.7887	NPC126836
Intermediate Similarity	0.7887	NPC51840
Intermediate Similarity	0.7887	NPC311680
Intermediate Similarity	0.7887	NPC234488
Intermediate Similarity	0.7887	NPC224157
Intermediate Similarity	0.7887	NPC192687
Intermediate Similarity	0.7887	NPC299221
Intermediate Similarity	0.7879	NPC204120
Intermediate Similarity	0.7872	NPC31707
Intermediate Similarity	0.7872	NPC154866
Intermediate Similarity	0.7872	NPC28765
Intermediate Similarity	0.7863	NPC203924
Intermediate Similarity	0.7826	NPC270326
Intermediate Similarity	0.7817	NPC212015
Intermediate Similarity	0.7817	NPC474227
Intermediate Similarity	0.7817	NPC190144
Intermediate Similarity	0.7801	NPC252131
Intermediate Similarity	0.7801	NPC202904
Intermediate Similarity	0.7801	NPC474119
Intermediate Similarity	0.7801	NPC210355
Intermediate Similarity	0.7801	NPC236760
Intermediate Similarity	0.7801	NPC127587
Intermediate Similarity	0.7801	NPC266555
Intermediate Similarity	0.7801	NPC471986
Intermediate Similarity	0.7801	NPC189248
Intermediate Similarity	0.7778	NPC6451
Intermediate Similarity	0.777	NPC228922
Intermediate Similarity	0.777	NPC266650
Intermediate Similarity	0.777	NPC121115
Intermediate Similarity	0.777	NPC136319
Intermediate Similarity	0.777	NPC197757
Intermediate Similarity	0.7762	NPC476399
Intermediate Similarity	0.7762	NPC214860
Intermediate Similarity	0.7746	NPC207702
Intermediate Similarity	0.7746	NPC206615
Intermediate Similarity	0.7746	NPC470213
Intermediate Similarity	0.7746	NPC266691
Intermediate Similarity	0.7746	NPC98631
Intermediate Similarity	0.7746	NPC149008
Intermediate Similarity	0.7746	NPC283114
Intermediate Similarity	0.7746	NPC186843
Intermediate Similarity	0.7737	NPC10932
Intermediate Similarity	0.7737	NPC61516
Intermediate Similarity	0.7737	NPC247364
Intermediate Similarity	0.7737	NPC232084
Intermediate Similarity	0.773	NPC76451
Intermediate Similarity	0.773	NPC50683
Intermediate Similarity	0.773	NPC112571
Intermediate Similarity	0.773	NPC285725
Intermediate Similarity	0.7724	NPC168059
Intermediate Similarity	0.7724	NPC475840
Intermediate Similarity	0.7724	NPC229442
Intermediate Similarity	0.7724	NPC471391
Intermediate Similarity	0.7724	NPC263064
Intermediate Similarity	0.7724	NPC32778
Intermediate Similarity	0.7724	NPC471390
Intermediate Similarity	0.7724	NPC36661
Intermediate Similarity	0.7721	NPC63083
Intermediate Similarity	0.7721	NPC474612
Intermediate Similarity	0.7714	NPC183446
Intermediate Similarity	0.771	NPC165386
Intermediate Similarity	0.771	NPC82016
Intermediate Similarity	0.7708	NPC232275
Intermediate Similarity	0.7708	NPC470096
Intermediate Similarity	0.7708	NPC470095
Intermediate Similarity	0.7708	NPC469625
Intermediate Similarity	0.7708	NPC471983
Intermediate Similarity	0.7708	NPC45715
Intermediate Similarity	0.7708	NPC474356
Intermediate Similarity	0.7708	NPC30043
Intermediate Similarity	0.7708	NPC149337
Intermediate Similarity	0.7708	NPC12275
Intermediate Similarity	0.7708	NPC469613
Intermediate Similarity	0.7708	NPC474238
Intermediate Similarity	0.7704	NPC203113
Intermediate Similarity	0.7698	NPC194626
Intermediate Similarity	0.7698	NPC41562
Intermediate Similarity	0.7692	NPC45824
Intermediate Similarity	0.7692	NPC222004
Intermediate Similarity	0.7692	NPC170844
Intermediate Similarity	0.7692	NPC218856
Intermediate Similarity	0.7692	NPC285339
Intermediate Similarity	0.7692	NPC202582
Intermediate Similarity	0.7692	NPC210623
Intermediate Similarity	0.7692	NPC226788
Intermediate Similarity	0.7692	NPC3439
Intermediate Similarity	0.7692	NPC273295
Intermediate Similarity	0.7692	NPC476968
Intermediate Similarity	0.7692	NPC470258
Intermediate Similarity	0.7692	NPC190629
Intermediate Similarity	0.7681	NPC199023
Intermediate Similarity	0.7671	NPC317380
Intermediate Similarity	0.7671	NPC474600
Intermediate Similarity	0.7664	NPC226629
Intermediate Similarity	0.7655	NPC184447
Intermediate Similarity	0.7655	NPC35932
Intermediate Similarity	0.7655	NPC202762
Intermediate Similarity	0.7655	NPC160991
Intermediate Similarity	0.7655	NPC86655
Intermediate Similarity	0.7655	NPC16208
Intermediate Similarity	0.7655	NPC7903
Intermediate Similarity	0.7655	NPC127624
Intermediate Similarity	0.7655	NPC102256
Intermediate Similarity	0.7639	NPC470624
Intermediate Similarity	0.7639	NPC184814
Intermediate Similarity	0.7639	NPC91291
Intermediate Similarity	0.7639	NPC472338
Intermediate Similarity	0.7639	NPC63574
Intermediate Similarity	0.7639	NPC469614
Intermediate Similarity	0.7639	NPC79184
Intermediate Similarity	0.7639	NPC307042
Intermediate Similarity	0.7639	NPC237169
Intermediate Similarity	0.7639	NPC469612
Intermediate Similarity	0.7634	NPC245115
Intermediate Similarity	0.7626	NPC285289
Intermediate Similarity	0.7626	NPC476633
Intermediate Similarity	0.7622	NPC82862
Intermediate Similarity	0.7622	NPC210674
Intermediate Similarity	0.7622	NPC328682
Intermediate Similarity	0.7622	NPC222127
Intermediate Similarity	0.7622	NPC54321
Intermediate Similarity	0.7622	NPC281864
Intermediate Similarity	0.7619	NPC121812
Intermediate Similarity	0.7619	NPC111655
Intermediate Similarity	0.7619	NPC311430
Intermediate Similarity	0.7619	NPC94750
Intermediate Similarity	0.7619	NPC69029
Intermediate Similarity	0.7619	NPC10314
Intermediate Similarity	0.7619	NPC112246
Intermediate Similarity	0.7619	NPC224941
Intermediate Similarity	0.7619	NPC294884
Intermediate Similarity	0.7619	NPC200557
Intermediate Similarity	0.7619	NPC108198
Intermediate Similarity	0.7619	NPC470356
Intermediate Similarity	0.7619	NPC195022
Intermediate Similarity	0.7619	NPC112939

Drug Structure

NPD3540 OpenBabel08211703112D 33 34 0 0 0 0 0 0 0 0999 V2000 9.6962 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.0981 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 7.0981 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.5981 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 7.9641 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -1.0981 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 -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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 0.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -2.0981 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 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 S 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 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 31 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 32 1 0 0 0 0 21 30 1 0 0 0 0 21 33 1 0 0 0 0 22 30 2 0 0 0 0 23 31 2 0 0 0 0 24 31 2 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008181
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	474.07
ALogP	-1.0701
MLogP	2.23
XLogP	1.116
HDA	5
HBD	2
Rotatable Bonds	16
TPSA	156.01
RO5 Violation	0