NPASS drugs

Drug Information

Drug ID:	NPD8095
Drug Name:	W-198
Molecular Formula:	C38H41BrN2O6
Canonical SMILES:	COc1c(OC)c2Oc3cc4c(cc3OC)CCN([C@H]4Cc3ccc(Oc4cc(C[C@H]5c2c(c1Br)CCN5C)ccc4OC)cc3)C
Standard InCHI:	InChI=1S/C38H41BrN2O6/c1-40-15-13-24-20-31(43-4)33-21-27(24)28(40)17-22-7-10-25(11-8-22)46-32-19-23(9-12-30(32)42-3)18-29-34-26(14-16-41(29)2)35(39)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29H,13-18H2,1-6H3/t28-,29-/m0/s1
Standard InCHIKey:	ANJMFZGRGHQXMA-VMPREFPWSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8095

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	424
0.1-0.2	1755
0.2-0.3	7512
0.3-0.4	6064
0.4-0.5	5525
0.5-0.6	8012
0.6-0.7	1267
0.7-0.8	240
0.8-0.85	42
0.85-0.9	48
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	0.914	NPC254581
High Similarity	0.892	NPC276890
High Similarity	0.892	NPC115284
High Similarity	0.892	NPC317145
High Similarity	0.892	NPC63646
High Similarity	0.892	NPC10908
High Similarity	0.892	NPC227060
High Similarity	0.892	NPC198498
High Similarity	0.892	NPC317439
High Similarity	0.892	NPC76682
High Similarity	0.887	NPC251580
High Similarity	0.887	NPC12424
High Similarity	0.887	NPC129518
High Similarity	0.887	NPC41376
High Similarity	0.8771	NPC293093
High Similarity	0.8674	NPC243454
High Similarity	0.8674	NPC475479
High Similarity	0.8626	NPC239584
High Similarity	0.8579	NPC15414
High Similarity	0.8579	NPC104196
High Similarity	0.8579	NPC49075
High Similarity	0.8579	NPC271013
High Similarity	0.8579	NPC222661
High Similarity	0.8579	NPC73492
High Similarity	0.8579	NPC258657
High Similarity	0.8579	NPC90998
High Similarity	0.8579	NPC42663
High Similarity	0.8579	NPC290005
High Similarity	0.8579	NPC311973
High Similarity	0.8579	NPC182052
High Similarity	0.8579	NPC251735
High Similarity	0.8579	NPC239824
High Similarity	0.8579	NPC279228
High Similarity	0.8579	NPC181796
High Similarity	0.8579	NPC54654
High Similarity	0.8579	NPC299990
High Similarity	0.8579	NPC328155
High Similarity	0.8579	NPC290582
High Similarity	0.8579	NPC229373
High Similarity	0.8579	NPC217748
High Similarity	0.8579	NPC223690
High Similarity	0.8579	NPC285931
High Similarity	0.8579	NPC185639
High Similarity	0.8579	NPC8836
High Similarity	0.8579	NPC7715
High Similarity	0.8533	NPC274716
High Similarity	0.8533	NPC167116
High Similarity	0.8533	NPC254441
High Similarity	0.8525	NPC286119
Intermediate Similarity	0.8486	NPC16357
Intermediate Similarity	0.8486	NPC95426
Intermediate Similarity	0.8486	NPC302245
Intermediate Similarity	0.8478	NPC30779
Intermediate Similarity	0.8441	NPC116465
Intermediate Similarity	0.8441	NPC65312
Intermediate Similarity	0.8441	NPC139783
Intermediate Similarity	0.8441	NPC212237
Intermediate Similarity	0.8432	NPC302275
Intermediate Similarity	0.8396	NPC22115
Intermediate Similarity	0.8396	NPC275680
Intermediate Similarity	0.8387	NPC249996
Intermediate Similarity	0.8351	NPC274661
Intermediate Similarity	0.8351	NPC82457
Intermediate Similarity	0.8351	NPC48490
Intermediate Similarity	0.8351	NPC206900
Intermediate Similarity	0.8351	NPC281581
Intermediate Similarity	0.8351	NPC11296
Intermediate Similarity	0.8351	NPC175890
Intermediate Similarity	0.8324	NPC195538
Intermediate Similarity	0.8307	NPC191132
Intermediate Similarity	0.8307	NPC60295
Intermediate Similarity	0.8307	NPC475597
Intermediate Similarity	0.8307	NPC473716
Intermediate Similarity	0.8295	NPC247639
Intermediate Similarity	0.8295	NPC25084
Intermediate Similarity	0.828	NPC476202
Intermediate Similarity	0.8263	NPC24260
Intermediate Similarity	0.8245	NPC47077
Intermediate Similarity	0.8245	NPC14507
Intermediate Similarity	0.822	NPC256124
Intermediate Similarity	0.8168	NPC478093
Intermediate Similarity	0.8125	NPC473589
Intermediate Similarity	0.8125	NPC478092
Intermediate Similarity	0.8125	NPC30182
Intermediate Similarity	0.8125	NPC478091
Intermediate Similarity	0.8098	NPC10871
Intermediate Similarity	0.8066	NPC475393
Intermediate Similarity	0.8031	NPC85381
Intermediate Similarity	0.8021	NPC318805
Intermediate Similarity	0.8021	NPC41122
Intermediate Similarity	0.801	NPC475654
Intermediate Similarity	0.7978	NPC13916
Intermediate Similarity	0.7978	NPC264850
Intermediate Similarity	0.7978	NPC268503
Intermediate Similarity	0.7978	NPC256012
Intermediate Similarity	0.7978	NPC240841
Intermediate Similarity	0.7978	NPC250846
Intermediate Similarity	0.7978	NPC317272
Intermediate Similarity	0.7978	NPC42549
Intermediate Similarity	0.7949	NPC234318
Intermediate Similarity	0.7923	NPC24465
Intermediate Similarity	0.7892	NPC83198
Intermediate Similarity	0.7892	NPC204908
Intermediate Similarity	0.7841	NPC476144
Intermediate Similarity	0.7841	NPC16107
Intermediate Similarity	0.7841	NPC51957
Intermediate Similarity	0.7841	NPC210437
Intermediate Similarity	0.7841	NPC106295
Intermediate Similarity	0.7797	NPC7467
Intermediate Similarity	0.7766	NPC232386
Intermediate Similarity	0.7766	NPC152680
Intermediate Similarity	0.7766	NPC190783
Intermediate Similarity	0.7735	NPC123323
Intermediate Similarity	0.7713	NPC108434
Intermediate Similarity	0.7713	NPC475215
Intermediate Similarity	0.7614	NPC476567
Intermediate Similarity	0.7614	NPC128019
Intermediate Similarity	0.7614	NPC136860
Intermediate Similarity	0.7554	NPC476572
Intermediate Similarity	0.7553	NPC204947
Intermediate Similarity	0.7541	NPC172765
Intermediate Similarity	0.7541	NPC325871
Intermediate Similarity	0.7541	NPC216459
Intermediate Similarity	0.7541	NPC276588
Intermediate Similarity	0.7541	NPC54379
Intermediate Similarity	0.7541	NPC138487
Intermediate Similarity	0.7541	NPC193949
Intermediate Similarity	0.7541	NPC39701
Intermediate Similarity	0.7541	NPC295691
Intermediate Similarity	0.7541	NPC41178
Intermediate Similarity	0.7541	NPC207757
Intermediate Similarity	0.7541	NPC204828
Intermediate Similarity	0.7541	NPC110416
Intermediate Similarity	0.7541	NPC249797
Intermediate Similarity	0.7541	NPC2413
Intermediate Similarity	0.7541	NPC99659
Intermediate Similarity	0.7541	NPC189266
Intermediate Similarity	0.7541	NPC469817
Intermediate Similarity	0.7541	NPC5238
Intermediate Similarity	0.7541	NPC184026
Intermediate Similarity	0.7541	NPC278799
Intermediate Similarity	0.7541	NPC127674
Intermediate Similarity	0.7526	NPC149090
Intermediate Similarity	0.7526	NPC19520
Intermediate Similarity	0.7526	NPC239775
Intermediate Similarity	0.75	NPC213206
Intermediate Similarity	0.75	NPC474915
Intermediate Similarity	0.75	NPC188163
Intermediate Similarity	0.75	NPC146288
Intermediate Similarity	0.75	NPC328750
Intermediate Similarity	0.7476	NPC38964
Intermediate Similarity	0.7474	NPC257269
Intermediate Similarity	0.7474	NPC230276
Intermediate Similarity	0.7474	NPC118274
Intermediate Similarity	0.7474	NPC168753
Intermediate Similarity	0.7473	NPC235143
Intermediate Similarity	0.7473	NPC271388
Intermediate Similarity	0.7473	NPC119649
Intermediate Similarity	0.7473	NPC230956
Intermediate Similarity	0.7473	NPC205255
Intermediate Similarity	0.7459	NPC92541
Intermediate Similarity	0.7446	NPC187022
Intermediate Similarity	0.7446	NPC244112
Intermediate Similarity	0.7446	NPC80129
Intermediate Similarity	0.7443	NPC314682
Intermediate Similarity	0.7438	NPC156055
Intermediate Similarity	0.7433	NPC79402
Intermediate Similarity	0.7433	NPC80759
Intermediate Similarity	0.7423	NPC40496
Intermediate Similarity	0.7423	NPC119068
Intermediate Similarity	0.7419	NPC7393
Intermediate Similarity	0.7419	NPC221864
Intermediate Similarity	0.7406	NPC82056
Intermediate Similarity	0.7405	NPC234392
Intermediate Similarity	0.7405	NPC31311
Intermediate Similarity	0.7382	NPC75958
Intermediate Similarity	0.7377	NPC81733
Intermediate Similarity	0.7377	NPC326316
Intermediate Similarity	0.7374	NPC208890
Intermediate Similarity	0.7348	NPC476151
Intermediate Similarity	0.7348	NPC144863
Intermediate Similarity	0.734	NPC60186
Intermediate Similarity	0.7333	NPC474507
Intermediate Similarity	0.7326	NPC216816
Intermediate Similarity	0.7322	NPC97221
Intermediate Similarity	0.7322	NPC192768
Intermediate Similarity	0.7322	NPC151895
Intermediate Similarity	0.7322	NPC88249
Intermediate Similarity	0.7322	NPC220858
Intermediate Similarity	0.732	NPC241704
Intermediate Similarity	0.7316	NPC24264
Intermediate Similarity	0.7316	NPC476432
Intermediate Similarity	0.7313	NPC471113
Intermediate Similarity	0.7312	NPC180756
Intermediate Similarity	0.7312	NPC323443
Intermediate Similarity	0.7306	NPC2314
Intermediate Similarity	0.7296	NPC474506
Intermediate Similarity	0.7296	NPC32413
Intermediate Similarity	0.7293	NPC473934
Intermediate Similarity	0.7282	NPC23219

Drug Structure

NPD8095 OpenBabel08211713002D 47 53 0 0 1 0 0 0 0 0999 V2000 2.7213 -4.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -4.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 1.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 -5.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 -4.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 -5.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 -4.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 -2.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 -2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 -3.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 -3.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 -1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -2.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -4.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 -2.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 -4.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -3.1889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5518 -0.9642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9220 -3.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 -3.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 0.4657 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 -1.1074 1.4150 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 -3.6780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -0.6527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 -4.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 0.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 1.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 -0.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 -4.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -0.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 10 1 0 0 0 0 7 22 2 0 0 0 0 8 11 2 0 0 0 0 8 22 1 0 0 0 0 9 12 2 0 0 0 0 9 23 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 31 1 0 0 0 0 21 27 2 0 0 0 0 21 33 1 0 0 0 0 24 27 1 0 0 0 0 25 46 1 0 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 28 17 1 1 0 0 0 28 40 1 0 0 0 0 29 18 1 6 0 0 0 29 34 1 0 0 0 0 29 41 1 0 0 0 0 30 32 2 0 0 0 0 30 42 1 0 0 0 0 31 33 2 0 0 0 0 31 43 1 0 0 0 0 32 46 1 0 0 0 0 33 47 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 35 39 1 0 0 0 0 36 38 2 0 0 0 0 36 47 1 0 0 0 0 37 38 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011927
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	700.21
ALogP	1.1628
MLogP	4.65
XLogP	6.532
HDA	2
HBD	0
Rotatable Bonds	11
TPSA	61.86
RO5 Violation	1