NPASS drugs

Drug Information

Drug ID:	NPD4010
Drug Name:	A-69024
Molecular Formula:	C20H24BrNO4
Canonical SMILES:	COc1cc2CCN(C(c2cc1O)Cc1cc(OC)c(cc1Br)OC)C
Standard InCHI:	InChI=1S/C20H24BrNO4/c1-22-6-5-12-8-18(24-2)17(23)10-14(12)16(22)7-13-9-19(25-3)20(26-4)11-15(13)21/h8-11,16,23H,5-7H2,1-4H3
Standard InCHIKey:	YVBUTIYRCMQJHW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4010

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	240
0.1-0.2	1268
0.2-0.3	5655
0.3-0.4	7646
0.4-0.5	4865
0.5-0.6	8586
0.6-0.7	2092
0.7-0.8	423
0.8-0.85	74
0.85-0.9	41
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
High Similarity	0.8961	NPC246587
High Similarity	0.8961	NPC428
High Similarity	0.8961	NPC135538
High Similarity	0.8961	NPC147390
High Similarity	0.8961	NPC24233
High Similarity	0.8961	NPC476571
High Similarity	0.8896	NPC179825
High Similarity	0.8896	NPC191376
High Similarity	0.8896	NPC321505
High Similarity	0.8846	NPC192768
High Similarity	0.8846	NPC151895
High Similarity	0.8846	NPC220858
High Similarity	0.8846	NPC97221
High Similarity	0.8846	NPC88249
High Similarity	0.8766	NPC185838
High Similarity	0.8662	NPC103379
High Similarity	0.8662	NPC477565
High Similarity	0.8625	NPC189266
High Similarity	0.8625	NPC207757
High Similarity	0.8625	NPC39701
High Similarity	0.8625	NPC172765
High Similarity	0.8625	NPC127674
High Similarity	0.8625	NPC2413
High Similarity	0.8625	NPC276588
High Similarity	0.8625	NPC469817
High Similarity	0.8625	NPC5238
High Similarity	0.8625	NPC184026
High Similarity	0.8625	NPC249797
High Similarity	0.8625	NPC278799
High Similarity	0.8625	NPC204828
High Similarity	0.8625	NPC193949
High Similarity	0.8625	NPC54379
High Similarity	0.8625	NPC110416
High Similarity	0.8625	NPC295691
High Similarity	0.8553	NPC277669
High Similarity	0.8553	NPC76213
High Similarity	0.8535	NPC476151
High Similarity	0.8506	NPC188163
High Similarity	0.8506	NPC474915
High Similarity	0.8506	NPC213206
High Similarity	0.8506	NPC328750
Intermediate Similarity	0.8466	NPC111485
Intermediate Similarity	0.8442	NPC314682
Intermediate Similarity	0.8428	NPC60538
Intermediate Similarity	0.8428	NPC207824
Intermediate Similarity	0.8397	NPC128019
Intermediate Similarity	0.8397	NPC476567
Intermediate Similarity	0.8397	NPC136860
Intermediate Similarity	0.8366	NPC131204
Intermediate Similarity	0.8366	NPC301050
Intermediate Similarity	0.8333	NPC477564
Intermediate Similarity	0.8333	NPC2295
Intermediate Similarity	0.8313	NPC324144
Intermediate Similarity	0.8303	NPC27410
Intermediate Similarity	0.8303	NPC166014
Intermediate Similarity	0.8272	NPC37272
Intermediate Similarity	0.8272	NPC133011
Intermediate Similarity	0.8272	NPC82285
Intermediate Similarity	0.8263	NPC276944
Intermediate Similarity	0.8263	NPC13504
Intermediate Similarity	0.8263	NPC253043
Intermediate Similarity	0.8263	NPC212794
Intermediate Similarity	0.8263	NPC4138
Intermediate Similarity	0.8263	NPC24465
Intermediate Similarity	0.8263	NPC196447
Intermediate Similarity	0.8263	NPC284183
Intermediate Similarity	0.8263	NPC121275
Intermediate Similarity	0.8263	NPC96603
Intermediate Similarity	0.8263	NPC306843
Intermediate Similarity	0.8263	NPC477563
Intermediate Similarity	0.8263	NPC136508
Intermediate Similarity	0.8263	NPC78222
Intermediate Similarity	0.8263	NPC232514
Intermediate Similarity	0.8263	NPC238530
Intermediate Similarity	0.8235	NPC476331
Intermediate Similarity	0.8232	NPC186063
Intermediate Similarity	0.8232	NPC147091
Intermediate Similarity	0.8228	NPC294249
Intermediate Similarity	0.8214	NPC240841
Intermediate Similarity	0.8214	NPC42549
Intermediate Similarity	0.8214	NPC268503
Intermediate Similarity	0.8214	NPC317272
Intermediate Similarity	0.8214	NPC13916
Intermediate Similarity	0.8214	NPC256012
Intermediate Similarity	0.8214	NPC250846
Intermediate Similarity	0.8214	NPC264850
Intermediate Similarity	0.8193	NPC205167
Intermediate Similarity	0.8187	NPC210437
Intermediate Similarity	0.8187	NPC106295
Intermediate Similarity	0.8187	NPC476144
Intermediate Similarity	0.8187	NPC51957
Intermediate Similarity	0.8187	NPC16107
Intermediate Similarity	0.8166	NPC145832
Intermediate Similarity	0.8166	NPC81218
Intermediate Similarity	0.8166	NPC117188
Intermediate Similarity	0.8166	NPC205421
Intermediate Similarity	0.8166	NPC12053
Intermediate Similarity	0.8166	NPC158376
Intermediate Similarity	0.8166	NPC474931
Intermediate Similarity	0.8166	NPC306555
Intermediate Similarity	0.8137	NPC475959
Intermediate Similarity	0.8137	NPC7467
Intermediate Similarity	0.8118	NPC66573
Intermediate Similarity	0.8118	NPC83198
Intermediate Similarity	0.8118	NPC204908
Intermediate Similarity	0.8084	NPC249274
Intermediate Similarity	0.807	NPC109925
Intermediate Similarity	0.8059	NPC210140
Intermediate Similarity	0.8046	NPC21885
Intermediate Similarity	0.8037	NPC274026
Intermediate Similarity	0.8036	NPC60186
Intermediate Similarity	0.8023	NPC239775
Intermediate Similarity	0.8	NPC35627
Intermediate Similarity	0.8	NPC476573
Intermediate Similarity	0.8	NPC81247
Intermediate Similarity	0.7988	NPC1229
Intermediate Similarity	0.7988	NPC476568
Intermediate Similarity	0.7977	NPC232386
Intermediate Similarity	0.7977	NPC152680
Intermediate Similarity	0.7977	NPC190783
Intermediate Similarity	0.7974	NPC160193
Intermediate Similarity	0.7965	NPC477562
Intermediate Similarity	0.7965	NPC69712
Intermediate Similarity	0.7965	NPC26240
Intermediate Similarity	0.7964	NPC475326
Intermediate Similarity	0.7941	NPC134858
Intermediate Similarity	0.7939	NPC26601
Intermediate Similarity	0.7939	NPC233029
Intermediate Similarity	0.7939	NPC210148
Intermediate Similarity	0.7931	NPC199465
Intermediate Similarity	0.7931	NPC128560
Intermediate Similarity	0.7931	NPC229166
Intermediate Similarity	0.7919	NPC108434
Intermediate Similarity	0.7919	NPC475215
Intermediate Similarity	0.7882	NPC233650
Intermediate Similarity	0.7879	NPC326316
Intermediate Similarity	0.7879	NPC81733
Intermediate Similarity	0.7874	NPC192135
Intermediate Similarity	0.7874	NPC477020
Intermediate Similarity	0.7874	NPC66341
Intermediate Similarity	0.787	NPC226428
Intermediate Similarity	0.7862	NPC323123
Intermediate Similarity	0.7861	NPC118274
Intermediate Similarity	0.7861	NPC168753
Intermediate Similarity	0.7849	NPC298979
Intermediate Similarity	0.7848	NPC253429
Intermediate Similarity	0.7844	NPC138487
Intermediate Similarity	0.7844	NPC325871
Intermediate Similarity	0.7844	NPC99659
Intermediate Similarity	0.7844	NPC41178
Intermediate Similarity	0.7844	NPC216459
Intermediate Similarity	0.7844	NPC80129
Intermediate Similarity	0.7844	NPC187022
Intermediate Similarity	0.7841	NPC320223
Intermediate Similarity	0.7841	NPC114364
Intermediate Similarity	0.784	NPC130926
Intermediate Similarity	0.7811	NPC92191
Intermediate Similarity	0.7811	NPC59028
Intermediate Similarity	0.7805	NPC130941
Intermediate Similarity	0.7803	NPC470324
Intermediate Similarity	0.7799	NPC170170
Intermediate Similarity	0.7799	NPC211468
Intermediate Similarity	0.7799	NPC219233
Intermediate Similarity	0.7798	NPC146288
Intermediate Similarity	0.7798	NPC247639
Intermediate Similarity	0.7798	NPC25084
Intermediate Similarity	0.7797	NPC32154
Intermediate Similarity	0.7758	NPC219162
Intermediate Similarity	0.7758	NPC92541
Intermediate Similarity	0.7753	NPC286119
Intermediate Similarity	0.7751	NPC476572
Intermediate Similarity	0.7746	NPC150879
Intermediate Similarity	0.7746	NPC100566
Intermediate Similarity	0.7736	NPC193528
Intermediate Similarity	0.7733	NPC255607
Intermediate Similarity	0.7733	NPC3375
Intermediate Similarity	0.7727	NPC172403
Intermediate Similarity	0.7722	NPC249113
Intermediate Similarity	0.7713	NPC254581
Intermediate Similarity	0.7709	NPC7715
Intermediate Similarity	0.7709	NPC49075
Intermediate Similarity	0.7709	NPC42663
Intermediate Similarity	0.7709	NPC30779
Intermediate Similarity	0.7709	NPC239824
Intermediate Similarity	0.7709	NPC185639
Intermediate Similarity	0.7709	NPC182052
Intermediate Similarity	0.7709	NPC251735
Intermediate Similarity	0.7709	NPC54654
Intermediate Similarity	0.7709	NPC229373
Intermediate Similarity	0.7709	NPC90998
Intermediate Similarity	0.7709	NPC328155
Intermediate Similarity	0.7709	NPC279228
Intermediate Similarity	0.7709	NPC181796
Intermediate Similarity	0.7709	NPC290582
Intermediate Similarity	0.7709	NPC311973
Intermediate Similarity	0.7709	NPC104196
Intermediate Similarity	0.7709	NPC285931
Intermediate Similarity	0.7709	NPC271013
Intermediate Similarity	0.7709	NPC223690
Intermediate Similarity	0.7709	NPC258657

Drug Structure

NPD4010 OpenBabel08211704332D 27 29 0 0 1 0 0 0 0 0999 V2000 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 0.0000 1.0000 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 1.7321 1.0000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 3 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 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 0.8660 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 18 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 15 2 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014129
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	421.09
ALogP	0.6678
MLogP	3
XLogP	2.984
HDA	1
HBD	1
Rotatable Bonds	11
TPSA	51.16
RO5 Violation	0