NPASS drugs

Drug Information

Drug ID:	NPD7762
Drug Name:	Tasidotin Hydrochloride
Molecular Formula:	C32H58N6O5.ClH
Canonical SMILES:	CC([C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=NC(C)(C)C)O)N(C(=O)[C@H](C(C)C)N=C([C@@H](N(C)C)C(C)C)O)C)C.Cl
Standard InCHI:	InChI=1S/C32H58N6O5.ClH/c1-19(2)24(33-28(40)25(20(3)4)35(10)11)30(42)36(12)26(21(5)6)31(43)38-18-14-16-23(38)29(41)37-17-13-15-22(37)27(39)34-32(7,8)9;/h19-26H,13-18H2,1-12H3,(H,33,40)(H,34,39);1H/t22-,23-,24-,25-,26-;/m0./s1
Standard InCHIKey:	OOKIODJYZSVHDO-QMYFOHRPSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7762

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	89
0.1-0.2	12950
0.2-0.3	14666
0.3-0.4	2273
0.4-0.5	614
0.5-0.6	206
0.6-0.7	45
0.7-0.8	33
0.8-0.85	14
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	0.8481	NPC31756
Intermediate Similarity	0.8434	NPC477539
Intermediate Similarity	0.8375	NPC476243
Intermediate Similarity	0.8375	NPC476137
Intermediate Similarity	0.8375	NPC476156
Intermediate Similarity	0.8375	NPC476117
Intermediate Similarity	0.8272	NPC476302
Intermediate Similarity	0.8077	NPC266888
Intermediate Similarity	0.8077	NPC209156
Intermediate Similarity	0.8077	NPC256312
Intermediate Similarity	0.8077	NPC161774
Intermediate Similarity	0.8052	NPC214532
Intermediate Similarity	0.8052	NPC196007
Intermediate Similarity	0.8052	NPC76297
Intermediate Similarity	0.7955	NPC477538
Intermediate Similarity	0.7708	NPC128303
Intermediate Similarity	0.7629	NPC241394
Intermediate Similarity	0.759	NPC312315
Intermediate Similarity	0.7556	NPC474576
Intermediate Similarity	0.7529	NPC84128
Intermediate Similarity	0.7529	NPC53858
Intermediate Similarity	0.7473	NPC62263
Intermediate Similarity	0.7473	NPC471098
Intermediate Similarity	0.7473	NPC173763
Intermediate Similarity	0.7444	NPC475801
Intermediate Similarity	0.7444	NPC474593
Intermediate Similarity	0.7412	NPC470783
Intermediate Similarity	0.7403	NPC128005
Intermediate Similarity	0.7403	NPC84182
Intermediate Similarity	0.7356	NPC472351
Intermediate Similarity	0.7317	NPC327272
Intermediate Similarity	0.7209	NPC23984
Intermediate Similarity	0.7195	NPC320221
Intermediate Similarity	0.7158	NPC473597
Intermediate Similarity	0.7158	NPC47076
Intermediate Similarity	0.7158	NPC134504
Intermediate Similarity	0.7143	NPC59867
Intermediate Similarity	0.7126	NPC6902
Intermediate Similarity	0.7126	NPC184473
Intermediate Similarity	0.7126	NPC284456
Intermediate Similarity	0.7045	NPC235078
Intermediate Similarity	0.7033	NPC473495
Intermediate Similarity	0.7013	NPC243964
Intermediate Similarity	0.7011	NPC475542
Intermediate Similarity	0.701	NPC220234
Intermediate Similarity	0.701	NPC475440
Intermediate Similarity	0.7	NPC323720
Remote Similarity	0.6957	NPC275715
Remote Similarity	0.6914	NPC322274
Remote Similarity	0.6842	NPC301010
Remote Similarity	0.68	NPC5864
Remote Similarity	0.68	NPC471097
Remote Similarity	0.68	NPC475149
Remote Similarity	0.68	NPC301148
Remote Similarity	0.68	NPC124554
Remote Similarity	0.6792	NPC63191
Remote Similarity	0.6792	NPC471202
Remote Similarity	0.6786	NPC126186
Remote Similarity	0.6771	NPC280066
Remote Similarity	0.6768	NPC13175
Remote Similarity	0.6768	NPC475791
Remote Similarity	0.675	NPC287693
Remote Similarity	0.6747	NPC470781
Remote Similarity	0.6733	NPC198344
Remote Similarity	0.6667	NPC124549
Remote Similarity	0.6667	NPC475758
Remote Similarity	0.6636	NPC469899
Remote Similarity	0.6628	NPC470782
Remote Similarity	0.6602	NPC475637
Remote Similarity	0.6596	NPC155230
Remote Similarity	0.6569	NPC476877
Remote Similarity	0.6476	NPC171734
Remote Similarity	0.6476	NPC207820
Remote Similarity	0.6476	NPC67009
Remote Similarity	0.6471	NPC29326
Remote Similarity	0.6442	NPC476876
Remote Similarity	0.6364	NPC117829
Remote Similarity	0.6321	NPC296143
Remote Similarity	0.625	NPC314510
Remote Similarity	0.625	NPC322966
Remote Similarity	0.62	NPC469739
Remote Similarity	0.6196	NPC246005
Remote Similarity	0.619	NPC250953
Remote Similarity	0.619	NPC306696
Remote Similarity	0.6176	NPC475188
Remote Similarity	0.6162	NPC38172
Remote Similarity	0.6147	NPC476875
Remote Similarity	0.6122	NPC476019
Remote Similarity	0.6071	NPC296043
Remote Similarity	0.6018	NPC329216
Remote Similarity	0.6	NPC34838
Remote Similarity	0.6	NPC292299
Remote Similarity	0.5976	NPC105297
Remote Similarity	0.5948	NPC160688
Remote Similarity	0.5935	NPC130309
Remote Similarity	0.5934	NPC191774
Remote Similarity	0.5926	NPC263207
Remote Similarity	0.5904	NPC57420
Remote Similarity	0.59	NPC315237
Remote Similarity	0.5867	NPC80350
Remote Similarity	0.5862	NPC470652
Remote Similarity	0.5844	NPC8488
Remote Similarity	0.5844	NPC274499
Remote Similarity	0.5844	NPC333075
Remote Similarity	0.5843	NPC263281
Remote Similarity	0.5843	NPC178919
Remote Similarity	0.5833	NPC128559
Remote Similarity	0.5833	NPC262615
Remote Similarity	0.5812	NPC315188
Remote Similarity	0.5798	NPC470654
Remote Similarity	0.5798	NPC470650
Remote Similarity	0.5798	NPC470653
Remote Similarity	0.5763	NPC200964
Remote Similarity	0.5761	NPC477145
Remote Similarity	0.5761	NPC473741
Remote Similarity	0.5726	NPC200589
Remote Similarity	0.5714	NPC50520
Remote Similarity	0.5659	NPC89489
Remote Similarity	0.5647	NPC160661
Remote Similarity	0.562	NPC309525
Remote Similarity	0.5614	NPC309731
Remote Similarity	0.561	NPC321468
Remote Similarity	0.561	NPC316826
Remote Similarity	0.561	NPC317143
Remote Similarity	0.561	NPC327748
Remote Similarity	0.5607	NPC188785
Remote Similarity	0.5603	NPC28542

Drug Structure

NPD7762 OpenBabel08211712032D 46 46 0 0 1 0 0 0 0 0999 V2000 1.8044 -2.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -4.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3541 -3.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0586 -1.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 -8.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -4.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -5.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7073 -5.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -5.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 -10.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -9.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3681 -9.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 -9.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -9.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 -3.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 -2.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 -7.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 -8.6025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1067 -8.7305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8225 -4.2524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3360 -2.0823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2226 -6.8292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0893 -7.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -8.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -5.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -7.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -5.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 -3.6646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4202 -6.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 -1.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -5.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -8.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -8.2305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0674 -7.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -2.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1247 -7.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 -5.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 -6.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 0.2842 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7366 -8.1867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 -1.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 21 1 0 0 0 0 7 32 1 0 0 0 0 8 32 1 0 0 0 0 9 32 1 0 0 0 0 10 35 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 22 27 1 6 0 0 0 22 37 1 0 0 0 0 23 29 1 6 0 0 0 23 38 1 0 0 0 0 24 19 1 6 0 0 0 24 30 1 0 0 0 0 24 33 1 0 0 0 0 25 20 1 1 0 0 0 25 28 1 0 0 0 0 25 35 1 0 0 0 0 26 21 1 6 0 0 0 26 31 1 0 0 0 0 26 36 1 0 0 0 0 27 34 2 3 0 0 0 27 39 1 0 0 0 0 28 33 2 3 0 0 0 28 40 1 0 0 0 0 29 37 1 0 0 0 0 29 41 2 0 0 0 0 30 36 1 0 0 0 0 30 42 2 0 0 0 0 31 38 1 0 0 0 0 31 43 2 0 0 0 0 32 34 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	606.45
ALogP	-0.9095
MLogP	3.77
XLogP	2.767
HDA	11
HBD	2
Rotatable Bonds	29
TPSA	129.35
RO5 Violation	2