NPASS drugs

Drug Information

Drug ID:	NPD3539
Drug Name:	Briciclib Sodium
Molecular Formula:	C19H23O10PS.2Na
Canonical SMILES:	COc1cc(OC)c(c(c1)OC)/C=C/S(=O)(=O)Cc1ccc(c(c1)OP(=O)([O-])[O-])OC.[Na+].[Na+]
Standard InCHI:	InChI=1S/C19H23O10PS.2Na/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);;/q;2*+1/p-2/b8-7+;;
Standard InCHIKey:	MIBWXNAYNGADJD-MIIBGCIDSA-L
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3539

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	369
0.1-0.2	1580
0.2-0.3	6027
0.3-0.4	8548
0.4-0.5	2585
0.5-0.6	5297
0.6-0.7	5458
0.7-0.8	1004
0.8-0.85	22
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	0.8308	NPC123948
Intermediate Similarity	0.8258	NPC254625
Intermediate Similarity	0.8258	NPC475961
Intermediate Similarity	0.8134	NPC472596
Intermediate Similarity	0.8102	NPC299584
Intermediate Similarity	0.8102	NPC265483
Intermediate Similarity	0.8102	NPC82483
Intermediate Similarity	0.8102	NPC105925
Intermediate Similarity	0.8074	NPC477886
Intermediate Similarity	0.8074	NPC75713
Intermediate Similarity	0.8058	NPC474623
Intermediate Similarity	0.8058	NPC474651
Intermediate Similarity	0.8043	NPC103823
Intermediate Similarity	0.8043	NPC44748
Intermediate Similarity	0.8043	NPC28730
Intermediate Similarity	0.8043	NPC244364
Intermediate Similarity	0.8043	NPC18924
Intermediate Similarity	0.8043	NPC78974
Intermediate Similarity	0.8043	NPC223136
Intermediate Similarity	0.8043	NPC214406
Intermediate Similarity	0.8015	NPC261661
Intermediate Similarity	0.8	NPC166759
Intermediate Similarity	0.7986	NPC236791
Intermediate Similarity	0.7986	NPC74817
Intermediate Similarity	0.7986	NPC159968
Intermediate Similarity	0.7986	NPC246620
Intermediate Similarity	0.7986	NPC124452
Intermediate Similarity	0.7986	NPC324112
Intermediate Similarity	0.7986	NPC293054
Intermediate Similarity	0.7986	NPC82679
Intermediate Similarity	0.7986	NPC282000
Intermediate Similarity	0.7986	NPC169474
Intermediate Similarity	0.7986	NPC242032
Intermediate Similarity	0.7985	NPC308217
Intermediate Similarity	0.7985	NPC15805
Intermediate Similarity	0.7971	NPC60885
Intermediate Similarity	0.7971	NPC234400
Intermediate Similarity	0.797	NPC52464
Intermediate Similarity	0.797	NPC304208
Intermediate Similarity	0.7956	NPC95168
Intermediate Similarity	0.7956	NPC233526
Intermediate Similarity	0.7956	NPC282496
Intermediate Similarity	0.7939	NPC204120
Intermediate Similarity	0.7929	NPC31707
Intermediate Similarity	0.7926	NPC474565
Intermediate Similarity	0.7923	NPC203924
Intermediate Similarity	0.7914	NPC223953
Intermediate Similarity	0.7883	NPC473411
Intermediate Similarity	0.7883	NPC262253
Intermediate Similarity	0.7883	NPC71579
Intermediate Similarity	0.7872	NPC474227
Intermediate Similarity	0.7872	NPC58164
Intermediate Similarity	0.7872	NPC10225
Intermediate Similarity	0.7872	NPC469951
Intermediate Similarity	0.7872	NPC469963
Intermediate Similarity	0.7857	NPC189248
Intermediate Similarity	0.7857	NPC471986
Intermediate Similarity	0.7857	NPC202904
Intermediate Similarity	0.7842	NPC298757
Intermediate Similarity	0.7842	NPC117214
Intermediate Similarity	0.7842	NPC208950
Intermediate Similarity	0.7842	NPC57490
Intermediate Similarity	0.7842	NPC251855
Intermediate Similarity	0.7842	NPC193544
Intermediate Similarity	0.7842	NPC221077
Intermediate Similarity	0.7842	NPC472093
Intermediate Similarity	0.7842	NPC203133
Intermediate Similarity	0.7842	NPC233410
Intermediate Similarity	0.7842	NPC116907
Intermediate Similarity	0.7842	NPC475169
Intermediate Similarity	0.7842	NPC17943
Intermediate Similarity	0.7817	NPC224157
Intermediate Similarity	0.7817	NPC234488
Intermediate Similarity	0.7817	NPC299221
Intermediate Similarity	0.7817	NPC126836
Intermediate Similarity	0.7817	NPC192687
Intermediate Similarity	0.7817	NPC51840
Intermediate Similarity	0.7817	NPC476399
Intermediate Similarity	0.7817	NPC311680
Intermediate Similarity	0.7801	NPC154866
Intermediate Similarity	0.7801	NPC207702
Intermediate Similarity	0.7801	NPC28765
Intermediate Similarity	0.7801	NPC283114
Intermediate Similarity	0.7801	NPC149008
Intermediate Similarity	0.7786	NPC112571
Intermediate Similarity	0.7786	NPC285725
Intermediate Similarity	0.7786	NPC50683
Intermediate Similarity	0.7778	NPC474612
Intermediate Similarity	0.7769	NPC165386
Intermediate Similarity	0.7769	NPC82016
Intermediate Similarity	0.7762	NPC471983
Intermediate Similarity	0.7762	NPC149337
Intermediate Similarity	0.7762	NPC474238
Intermediate Similarity	0.7754	NPC270326
Intermediate Similarity	0.7754	NPC194626
Intermediate Similarity	0.7746	NPC212015
Intermediate Similarity	0.7746	NPC190144
Intermediate Similarity	0.773	NPC210355
Intermediate Similarity	0.773	NPC252131
Intermediate Similarity	0.773	NPC127587
Intermediate Similarity	0.773	NPC266555
Intermediate Similarity	0.773	NPC236760
Intermediate Similarity	0.773	NPC474119
Intermediate Similarity	0.7724	NPC474600
Intermediate Similarity	0.7708	NPC6451
Intermediate Similarity	0.7703	NPC266650
Intermediate Similarity	0.7698	NPC121115
Intermediate Similarity	0.7698	NPC228922
Intermediate Similarity	0.7698	NPC136319
Intermediate Similarity	0.7698	NPC197757
Intermediate Similarity	0.7692	NPC470624
Intermediate Similarity	0.7692	NPC214860
Intermediate Similarity	0.7692	NPC79184
Intermediate Similarity	0.7692	NPC307042
Intermediate Similarity	0.7692	NPC245115
Intermediate Similarity	0.7692	NPC237169
Intermediate Similarity	0.7676	NPC98631
Intermediate Similarity	0.7676	NPC186843
Intermediate Similarity	0.7676	NPC281864
Intermediate Similarity	0.7676	NPC210674
Intermediate Similarity	0.7676	NPC328682
Intermediate Similarity	0.7676	NPC222127
Intermediate Similarity	0.7676	NPC206615
Intermediate Similarity	0.7676	NPC82862
Intermediate Similarity	0.7676	NPC266691
Intermediate Similarity	0.7676	NPC470213
Intermediate Similarity	0.7676	NPC54321
Intermediate Similarity	0.7671	NPC311430
Intermediate Similarity	0.7671	NPC224941
Intermediate Similarity	0.7664	NPC61516
Intermediate Similarity	0.7664	NPC247364
Intermediate Similarity	0.7664	NPC232084
Intermediate Similarity	0.7664	NPC10932
Intermediate Similarity	0.766	NPC186845
Intermediate Similarity	0.766	NPC76451
Intermediate Similarity	0.766	NPC88297
Intermediate Similarity	0.766	NPC9891
Intermediate Similarity	0.7655	NPC471391
Intermediate Similarity	0.7655	NPC229442
Intermediate Similarity	0.7655	NPC36661
Intermediate Similarity	0.7655	NPC32778
Intermediate Similarity	0.7655	NPC475840
Intermediate Similarity	0.7655	NPC168059
Intermediate Similarity	0.7655	NPC471390
Intermediate Similarity	0.7655	NPC263064
Intermediate Similarity	0.7647	NPC63083
Intermediate Similarity	0.7643	NPC183446
Intermediate Similarity	0.7639	NPC141493
Intermediate Similarity	0.7639	NPC474356
Intermediate Similarity	0.7639	NPC184928
Intermediate Similarity	0.7639	NPC12275
Intermediate Similarity	0.7639	NPC469613
Intermediate Similarity	0.7639	NPC469625
Intermediate Similarity	0.7639	NPC45715
Intermediate Similarity	0.7639	NPC232275
Intermediate Similarity	0.7639	NPC30043
Intermediate Similarity	0.7639	NPC470095
Intermediate Similarity	0.7639	NPC470096
Intermediate Similarity	0.763	NPC203113
Intermediate Similarity	0.7626	NPC41562
Intermediate Similarity	0.7622	NPC3439
Intermediate Similarity	0.7622	NPC285339
Intermediate Similarity	0.7622	NPC476968
Intermediate Similarity	0.7622	NPC210623
Intermediate Similarity	0.7622	NPC470258
Intermediate Similarity	0.7622	NPC226788
Intermediate Similarity	0.7622	NPC45824
Intermediate Similarity	0.7622	NPC273295
Intermediate Similarity	0.7622	NPC222004
Intermediate Similarity	0.7622	NPC170844
Intermediate Similarity	0.7622	NPC218856
Intermediate Similarity	0.7622	NPC190629
Intermediate Similarity	0.7622	NPC202582
Intermediate Similarity	0.7615	NPC35543
Intermediate Similarity	0.7609	NPC199023
Intermediate Similarity	0.7606	NPC194841
Intermediate Similarity	0.7606	NPC473093
Intermediate Similarity	0.7606	NPC8050
Intermediate Similarity	0.7606	NPC473092
Intermediate Similarity	0.7603	NPC317380
Intermediate Similarity	0.7603	NPC474478
Intermediate Similarity	0.7591	NPC226629
Intermediate Similarity	0.7586	NPC184447
Intermediate Similarity	0.7586	NPC35932
Intermediate Similarity	0.7586	NPC202762
Intermediate Similarity	0.7586	NPC127624
Intermediate Similarity	0.7586	NPC16208
Intermediate Similarity	0.7586	NPC86655
Intermediate Similarity	0.7586	NPC160991
Intermediate Similarity	0.7586	NPC475856
Intermediate Similarity	0.7586	NPC102256
Intermediate Similarity	0.7586	NPC7903
Intermediate Similarity	0.7576	NPC2682
Intermediate Similarity	0.7569	NPC469612
Intermediate Similarity	0.7569	NPC19242
Intermediate Similarity	0.7569	NPC469614
Intermediate Similarity	0.7569	NPC472338
Intermediate Similarity	0.7569	NPC184814
Intermediate Similarity	0.7569	NPC63574
Intermediate Similarity	0.7569	NPC91291

Drug Structure

NPD3539 OpenBabel08211703112D 33 32 0 0 0 0 0 0 0 0999 V2000 11.1962 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -4.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 -0.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -4.0981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 -5.3460 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -5.9641 0.0000 Na 0 3 0 0 0 15 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 21 30 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 CHG 4 20 -1 21 -1 32 1 33 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	472.06
ALogP	-2.4257
MLogP	2.23
XLogP	1.116
HDA	5
HBD	0
Rotatable Bonds	16
TPSA	161.67
RO5 Violation	0