NPASS drugs

Drug Information

Drug ID:	NPD4112
Drug Name:
Molecular Formula:	C20H26ClN3O
Canonical SMILES:	CN1C[C@@H](N=C(C(C)(C)C)O)C[C@H]2[C@H]1Cc1c(Cl)[nH]c3c1c2ccc3
Standard InCHI:	InChI=1S/C20H26ClN3O/c1-20(2,3)19(25)22-11-8-13-12-6-5-7-15-17(12)14(18(21)23-15)9-16(13)24(4)10-11/h5-7,11,13,16,23H,8-10H2,1-4H3,(H,22,25)/t11-,13+,16+/m0/s1
Standard InCHIKey:	QXOFQMUQMXGKGQ-NORZTCDRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4112

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	399
0.1-0.2	3024
0.2-0.3	14397
0.3-0.4	8522
0.4-0.5	2016
0.5-0.6	1404
0.6-0.7	812
0.7-0.8	282
0.8-0.85	33
0.85-0.9	1
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	0.891	NPC33421
Intermediate Similarity	0.8466	NPC56765
Intermediate Similarity	0.8443	NPC194411
Intermediate Similarity	0.843	NPC19679
Intermediate Similarity	0.8294	NPC275305
Intermediate Similarity	0.8294	NPC37423
Intermediate Similarity	0.8256	NPC215795
Intermediate Similarity	0.8256	NPC176199
Intermediate Similarity	0.8242	NPC318065
Intermediate Similarity	0.8242	NPC206819
Intermediate Similarity	0.8217	NPC88097
Intermediate Similarity	0.8199	NPC21605
Intermediate Similarity	0.8198	NPC68354
Intermediate Similarity	0.8194	NPC198988
Intermediate Similarity	0.8141	NPC325252
Intermediate Similarity	0.8133	NPC41257
Intermediate Similarity	0.8113	NPC63157
Intermediate Similarity	0.8113	NPC473868
Intermediate Similarity	0.8095	NPC162799
Intermediate Similarity	0.8095	NPC472587
Intermediate Similarity	0.8086	NPC477134
Intermediate Similarity	0.8081	NPC189812
Intermediate Similarity	0.8081	NPC329688
Intermediate Similarity	0.8075	NPC470440
Intermediate Similarity	0.8072	NPC286427
Intermediate Similarity	0.8061	NPC38736
Intermediate Similarity	0.8059	NPC317430
Intermediate Similarity	0.805	NPC59084
Intermediate Similarity	0.805	NPC2949
Intermediate Similarity	0.8045	NPC95783
Intermediate Similarity	0.8037	NPC37548
Intermediate Similarity	0.8023	NPC472123
Intermediate Similarity	0.8012	NPC280548
Intermediate Similarity	0.8012	NPC184476
Intermediate Similarity	0.7988	NPC90723
Intermediate Similarity	0.7988	NPC271797
Intermediate Similarity	0.7988	NPC21174
Intermediate Similarity	0.7976	NPC215584
Intermediate Similarity	0.7976	NPC44773
Intermediate Similarity	0.7956	NPC316018
Intermediate Similarity	0.7956	NPC315617
Intermediate Similarity	0.7956	NPC314058
Intermediate Similarity	0.7956	NPC316359
Intermediate Similarity	0.7931	NPC288785
Intermediate Similarity	0.7927	NPC187951
Intermediate Similarity	0.7917	NPC474880
Intermediate Similarity	0.7917	NPC221786
Intermediate Similarity	0.7917	NPC6436
Intermediate Similarity	0.7917	NPC475990
Intermediate Similarity	0.7875	NPC312092
Intermediate Similarity	0.787	NPC229173
Intermediate Similarity	0.7865	NPC472294
Intermediate Similarity	0.7853	NPC314372
Intermediate Similarity	0.7844	NPC470507
Intermediate Similarity	0.7824	NPC16667
Intermediate Similarity	0.7818	NPC124005
Intermediate Similarity	0.7799	NPC218268
Intermediate Similarity	0.7798	NPC51054
Intermediate Similarity	0.7798	NPC285469
Intermediate Similarity	0.7791	NPC242556
Intermediate Similarity	0.7771	NPC475450
Intermediate Similarity	0.7753	NPC192270
Intermediate Similarity	0.7746	NPC201700
Intermediate Similarity	0.7746	NPC154293
Intermediate Similarity	0.7744	NPC204141
Intermediate Similarity	0.773	NPC190296
Intermediate Similarity	0.7716	NPC115611
Intermediate Similarity	0.7709	NPC472108
Intermediate Similarity	0.7709	NPC139291
Intermediate Similarity	0.7707	NPC22079
Intermediate Similarity	0.7707	NPC475428
Intermediate Similarity	0.7684	NPC151939
Intermediate Similarity	0.7679	NPC469786
Intermediate Similarity	0.7679	NPC25008
Intermediate Similarity	0.7679	NPC73952
Intermediate Similarity	0.7679	NPC469765
Intermediate Similarity	0.7679	NPC259644
Intermediate Similarity	0.7679	NPC469763
Intermediate Similarity	0.7679	NPC469760
Intermediate Similarity	0.7665	NPC105818
Intermediate Similarity	0.7665	NPC24678
Intermediate Similarity	0.7658	NPC179365
Intermediate Similarity	0.7657	NPC6982
Intermediate Similarity	0.7643	NPC473587
Intermediate Similarity	0.7633	NPC70922
Intermediate Similarity	0.7633	NPC80597
Intermediate Similarity	0.7633	NPC75540
Intermediate Similarity	0.7633	NPC212376
Intermediate Similarity	0.7633	NPC207726
Intermediate Similarity	0.7633	NPC211572
Intermediate Similarity	0.7622	NPC20144
Intermediate Similarity	0.7614	NPC161861
Intermediate Similarity	0.761	NPC473930
Intermediate Similarity	0.7602	NPC67056
Intermediate Similarity	0.76	NPC474897
Intermediate Similarity	0.7598	NPC300688
Intermediate Similarity	0.759	NPC129042
Intermediate Similarity	0.7586	NPC474561
Intermediate Similarity	0.7586	NPC49954
Intermediate Similarity	0.7584	NPC293472
Intermediate Similarity	0.758	NPC473762
Intermediate Similarity	0.7574	NPC325903
Intermediate Similarity	0.7572	NPC271734
Intermediate Similarity	0.7564	NPC250361
Intermediate Similarity	0.7558	NPC473320
Intermediate Similarity	0.7546	NPC73767
Intermediate Similarity	0.7546	NPC104483
Intermediate Similarity	0.7545	NPC179787
Intermediate Similarity	0.7545	NPC201380
Intermediate Similarity	0.7544	NPC299594
Intermediate Similarity	0.7543	NPC63751
Intermediate Similarity	0.753	NPC159856
Intermediate Similarity	0.7529	NPC471458
Intermediate Similarity	0.7527	NPC476319
Intermediate Similarity	0.7515	NPC470233
Intermediate Similarity	0.7514	NPC470205
Intermediate Similarity	0.7514	NPC34508
Intermediate Similarity	0.7514	NPC97525
Intermediate Similarity	0.7513	NPC476175
Intermediate Similarity	0.75	NPC469780
Intermediate Similarity	0.75	NPC469783
Intermediate Similarity	0.75	NPC284635
Intermediate Similarity	0.75	NPC92796
Intermediate Similarity	0.75	NPC469779
Intermediate Similarity	0.75	NPC469768
Intermediate Similarity	0.75	NPC469767
Intermediate Similarity	0.75	NPC469784
Intermediate Similarity	0.75	NPC175474
Intermediate Similarity	0.75	NPC469761
Intermediate Similarity	0.75	NPC135141
Intermediate Similarity	0.75	NPC314919
Intermediate Similarity	0.75	NPC321911
Intermediate Similarity	0.7486	NPC160105
Intermediate Similarity	0.7486	NPC109447
Intermediate Similarity	0.7485	NPC63545
Intermediate Similarity	0.7485	NPC476464
Intermediate Similarity	0.7485	NPC469785
Intermediate Similarity	0.7474	NPC87755
Intermediate Similarity	0.746	NPC265576
Intermediate Similarity	0.7459	NPC469501
Intermediate Similarity	0.7459	NPC469470
Intermediate Similarity	0.7456	NPC53947
Intermediate Similarity	0.7455	NPC469766
Intermediate Similarity	0.7444	NPC213468
Intermediate Similarity	0.7442	NPC469762
Intermediate Similarity	0.744	NPC469811
Intermediate Similarity	0.744	NPC471957
Intermediate Similarity	0.7439	NPC110126
Intermediate Similarity	0.743	NPC280852
Intermediate Similarity	0.7429	NPC470508
Intermediate Similarity	0.7427	NPC476219
Intermediate Similarity	0.7423	NPC84911
Intermediate Similarity	0.7419	NPC41174
Intermediate Similarity	0.7418	NPC472109
Intermediate Similarity	0.7418	NPC472110
Intermediate Similarity	0.7414	NPC282231
Intermediate Similarity	0.7407	NPC229332
Intermediate Similarity	0.7403	NPC91179
Intermediate Similarity	0.7399	NPC477591
Intermediate Similarity	0.7398	NPC475422
Intermediate Similarity	0.7391	NPC94752
Intermediate Similarity	0.7382	NPC81654
Intermediate Similarity	0.7382	NPC249150
Intermediate Similarity	0.7382	NPC79129
Intermediate Similarity	0.7382	NPC49196
Intermediate Similarity	0.7382	NPC195461
Intermediate Similarity	0.7382	NPC313985
Intermediate Similarity	0.7377	NPC228835
Intermediate Similarity	0.7371	NPC311276
Intermediate Similarity	0.7371	NPC194640
Intermediate Similarity	0.7368	NPC200743
Intermediate Similarity	0.7368	NPC50503
Intermediate Similarity	0.7366	NPC329858
Intermediate Similarity	0.7362	NPC96102
Intermediate Similarity	0.7362	NPC261195
Intermediate Similarity	0.7362	NPC29886
Intermediate Similarity	0.736	NPC204303
Intermediate Similarity	0.7356	NPC81229
Intermediate Similarity	0.7356	NPC255229
Intermediate Similarity	0.7356	NPC279918
Intermediate Similarity	0.7348	NPC11126
Intermediate Similarity	0.7348	NPC270009
Intermediate Similarity	0.7348	NPC219336
Intermediate Similarity	0.7341	NPC236711
Intermediate Similarity	0.7333	NPC32002
Intermediate Similarity	0.7333	NPC315348
Intermediate Similarity	0.733	NPC32200
Intermediate Similarity	0.7326	NPC476297
Intermediate Similarity	0.7318	NPC314603
Intermediate Similarity	0.7317	NPC314102
Intermediate Similarity	0.7317	NPC251722
Intermediate Similarity	0.7317	NPC105127
Intermediate Similarity	0.7316	NPC232130
Intermediate Similarity	0.7314	NPC194881
Intermediate Similarity	0.7308	NPC198339
Intermediate Similarity	0.7302	NPC195314
Intermediate Similarity	0.7294	NPC2272
Intermediate Similarity	0.7293	NPC15573
Intermediate Similarity	0.7293	NPC59269
Intermediate Similarity	0.7293	NPC183662

Drug Structure

NPD4112 OpenBabel08211704332D 27 30 0 0 1 0 0 0 0 0999 V2000 -6.8290 1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3050 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5280 1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -1.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 -0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7031 0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7029 -0.0008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3513 -0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 -0.0004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5676 0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 0.9047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5676 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3524 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3526 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 2.2692 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5275 -0.4772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 1.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 -0.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 -0.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0020 -0.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 12 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 22 1 6 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 8 1 1 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 9 1 6 0 0 0 16 24 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 3 0 0 0 19 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000105
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	58145
ChEBI
CAS Number

Drug Properties

Molecular Weight	359.18
ALogP	1.514
MLogP	3.11
XLogP	3.495
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	51.62
RO5 Violation	0