NPASS drugs

Drug Information

Drug ID:	NPD6471
Drug Name:
Molecular Formula:	C26H24ClN3O
Canonical SMILES:	Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)C(=O)Cc2ccncc2)nccc1
Standard InCHI:	InChI=1S/C26H24ClN3O/c27-22-5-6-23-21(17-22)4-3-20-2-1-11-29-26(20)25(23)19-9-14-30(15-10-19)24(31)16-18-7-12-28-13-8-18/h1-2,5-8,11-13,17H,3-4,9-10,14-16H2
Standard InCHIKey:	KIFXOXSGYMUANJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6471

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	474
0.1-0.2	4605
0.2-0.3	15274
0.3-0.4	6737
0.4-0.5	1734
0.5-0.6	1509
0.6-0.7	528
0.7-0.8	25
0.8-0.85	3
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	0.8788	NPC116961
Intermediate Similarity	0.8162	NPC471617
Intermediate Similarity	0.8113	NPC315348
Intermediate Similarity	0.8113	NPC32002
Intermediate Similarity	0.76	NPC56233
Intermediate Similarity	0.7414	NPC477591
Intermediate Similarity	0.7391	NPC69914
Intermediate Similarity	0.733	NPC194881
Intermediate Similarity	0.7329	NPC476131
Intermediate Similarity	0.7299	NPC476464
Intermediate Similarity	0.7288	NPC478182
Intermediate Similarity	0.7229	NPC65408
Intermediate Similarity	0.7229	NPC314102
Intermediate Similarity	0.7229	NPC251722
Intermediate Similarity	0.7216	NPC293487
Intermediate Similarity	0.7213	NPC237188
Intermediate Similarity	0.7168	NPC40070
Intermediate Similarity	0.7135	NPC86288
Intermediate Similarity	0.7126	NPC471312
Intermediate Similarity	0.7125	NPC476322
Intermediate Similarity	0.712	NPC157583
Intermediate Similarity	0.7119	NPC80681
Intermediate Similarity	0.7111	NPC478183
Intermediate Similarity	0.7095	NPC478184
Intermediate Similarity	0.7081	NPC248462
Intermediate Similarity	0.7039	NPC478185
Intermediate Similarity	0.703	NPC256893
Intermediate Similarity	0.7029	NPC470233
Intermediate Similarity	0.7	NPC265100
Remote Similarity	0.6989	NPC138842
Remote Similarity	0.6984	NPC99939
Remote Similarity	0.6984	NPC308931
Remote Similarity	0.6982	NPC169433
Remote Similarity	0.6978	NPC70949
Remote Similarity	0.6962	NPC143603
Remote Similarity	0.6962	NPC91958
Remote Similarity	0.6941	NPC316811
Remote Similarity	0.694	NPC91895
Remote Similarity	0.694	NPC32534
Remote Similarity	0.6932	NPC472260
Remote Similarity	0.6899	NPC240136
Remote Similarity	0.6899	NPC297486
Remote Similarity	0.6899	NPC471402
Remote Similarity	0.6894	NPC329825
Remote Similarity	0.6875	NPC255909
Remote Similarity	0.6867	NPC282398
Remote Similarity	0.6865	NPC161861
Remote Similarity	0.6862	NPC314919
Remote Similarity	0.686	NPC476454
Remote Similarity	0.6857	NPC477974
Remote Similarity	0.6852	NPC46358
Remote Similarity	0.6842	NPC467063
Remote Similarity	0.6837	NPC128244
Remote Similarity	0.6831	NPC114637
Remote Similarity	0.6809	NPC11126
Remote Similarity	0.6805	NPC325599
Remote Similarity	0.6791	NPC203754
Remote Similarity	0.6791	NPC150048
Remote Similarity	0.6788	NPC103119
Remote Similarity	0.6772	NPC24864
Remote Similarity	0.6769	NPC216550
Remote Similarity	0.6768	NPC245244
Remote Similarity	0.6768	NPC166424
Remote Similarity	0.6768	NPC34837
Remote Similarity	0.6768	NPC146373
Remote Similarity	0.6761	NPC470111
Remote Similarity	0.676	NPC229055
Remote Similarity	0.6755	NPC64436
Remote Similarity	0.6754	NPC228835
Remote Similarity	0.6748	NPC290094
Remote Similarity	0.6743	NPC467188
Remote Similarity	0.6743	NPC470440
Remote Similarity	0.6742	NPC70406
Remote Similarity	0.6738	NPC469529
Remote Similarity	0.6725	NPC150259
Remote Similarity	0.6724	NPC20144
Remote Similarity	0.6722	NPC51054
Remote Similarity	0.6721	NPC271797
Remote Similarity	0.6721	NPC21174
Remote Similarity	0.672	NPC12649
Remote Similarity	0.672	NPC201634
Remote Similarity	0.6718	NPC476460
Remote Similarity	0.6704	NPC200214
Remote Similarity	0.6702	NPC280852
Remote Similarity	0.6702	NPC470205
Remote Similarity	0.6685	NPC473878
Remote Similarity	0.6685	NPC313889
Remote Similarity	0.6685	NPC129721
Remote Similarity	0.6684	NPC141612
Remote Similarity	0.6684	NPC314058
Remote Similarity	0.6684	NPC471386
Remote Similarity	0.6684	NPC94752
Remote Similarity	0.6684	NPC316018
Remote Similarity	0.6684	NPC316359
Remote Similarity	0.6684	NPC477976
Remote Similarity	0.6684	NPC135601
Remote Similarity	0.6684	NPC17273
Remote Similarity	0.6684	NPC315617
Remote Similarity	0.6684	NPC478077
Remote Similarity	0.6667	NPC477003
Remote Similarity	0.6649	NPC17059
Remote Similarity	0.6648	NPC56765
Remote Similarity	0.6647	NPC89490
Remote Similarity	0.6633	NPC473763
Remote Similarity	0.6633	NPC117244
Remote Similarity	0.6627	NPC169625
Remote Similarity	0.6627	NPC101165
Remote Similarity	0.6627	NPC202957
Remote Similarity	0.6626	NPC265605
Remote Similarity	0.6626	NPC182570
Remote Similarity	0.6626	NPC48564
Remote Similarity	0.6615	NPC143533
Remote Similarity	0.6615	NPC83381
Remote Similarity	0.6612	NPC255229
Remote Similarity	0.6612	NPC44773
Remote Similarity	0.6612	NPC81229
Remote Similarity	0.6612	NPC215584
Remote Similarity	0.6611	NPC325903
Remote Similarity	0.6611	NPC251391
Remote Similarity	0.661	NPC478186
Remote Similarity	0.661	NPC63545
Remote Similarity	0.6607	NPC475090
Remote Similarity	0.6607	NPC329896
Remote Similarity	0.6607	NPC475105
Remote Similarity	0.6601	NPC317701
Remote Similarity	0.6597	NPC73994
Remote Similarity	0.6593	NPC193740
Remote Similarity	0.6593	NPC477887
Remote Similarity	0.6593	NPC167635
Remote Similarity	0.6587	NPC471313
Remote Similarity	0.6587	NPC471311
Remote Similarity	0.6573	NPC469811
Remote Similarity	0.6573	NPC201380
Remote Similarity	0.6573	NPC105811
Remote Similarity	0.6573	NPC179787
Remote Similarity	0.6562	NPC191415
Remote Similarity	0.6561	NPC297034
Remote Similarity	0.6557	NPC135141
Remote Similarity	0.6557	NPC92796
Remote Similarity	0.6556	NPC217021
Remote Similarity	0.6556	NPC470679
Remote Similarity	0.6554	NPC314372
Remote Similarity	0.6552	NPC73767
Remote Similarity	0.6552	NPC104483
Remote Similarity	0.6546	NPC133003
Remote Similarity	0.6536	NPC102664
Remote Similarity	0.6536	NPC321911
Remote Similarity	0.6534	NPC190296
Remote Similarity	0.6528	NPC102755
Remote Similarity	0.6519	NPC281094
Remote Similarity	0.6517	NPC288838
Remote Similarity	0.6514	NPC469780
Remote Similarity	0.6514	NPC469768
Remote Similarity	0.6514	NPC469783
Remote Similarity	0.6514	NPC469784
Remote Similarity	0.6514	NPC238499
Remote Similarity	0.6514	NPC469779
Remote Similarity	0.6514	NPC469761
Remote Similarity	0.6514	NPC469767
Remote Similarity	0.65	NPC24678
Remote Similarity	0.65	NPC53947
Remote Similarity	0.65	NPC105818
Remote Similarity	0.6495	NPC21429
Remote Similarity	0.6492	NPC284775
Remote Similarity	0.6489	NPC194411
Remote Similarity	0.6486	NPC124542
Remote Similarity	0.6486	NPC242116
Remote Similarity	0.6486	NPC59779
Remote Similarity	0.6486	NPC471177
Remote Similarity	0.6485	NPC201266
Remote Similarity	0.6485	NPC475914
Remote Similarity	0.6485	NPC153123
Remote Similarity	0.6485	NPC474318
Remote Similarity	0.6485	NPC220797
Remote Similarity	0.6485	NPC268744
Remote Similarity	0.6484	NPC209362
Remote Similarity	0.6477	NPC470677
Remote Similarity	0.6477	NPC469766
Remote Similarity	0.6474	NPC96102
Remote Similarity	0.6474	NPC469938
Remote Similarity	0.6471	NPC328596
Remote Similarity	0.6471	NPC476073
Remote Similarity	0.6471	NPC328318
Remote Similarity	0.6468	NPC167710
Remote Similarity	0.6467	NPC318065
Remote Similarity	0.6467	NPC206819
Remote Similarity	0.6462	NPC472107
Remote Similarity	0.6462	NPC79062
Remote Similarity	0.6461	NPC159856
Remote Similarity	0.6457	NPC110126
Remote Similarity	0.6457	NPC88097
Remote Similarity	0.6456	NPC238457
Remote Similarity	0.6456	NPC27802
Remote Similarity	0.6453	NPC269203
Remote Similarity	0.6453	NPC13456
Remote Similarity	0.6453	NPC166209
Remote Similarity	0.6453	NPC77241
Remote Similarity	0.6452	NPC78375
Remote Similarity	0.6452	NPC476446
Remote Similarity	0.6452	NPC469813

Drug Structure

NPD6471 OpenBabel08211710072D 31 35 0 0 0 0 0 0 0 0999 V2000 -0.5105 -1.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 -0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 2.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 4.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 3.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 3.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 2.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 3.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 -0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 1.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 3.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 3.8958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 4.2920 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 1.5678 2.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 4.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 12 1 0 0 0 0 7 18 2 0 0 0 0 8 13 2 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 29 2 0 0 0 0 12 28 2 0 0 0 0 13 28 1 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 24 30 1 0 0 0 0 24 31 2 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003528
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9845545
ChEBI
CAS Number

Drug Properties

Molecular Weight	429.16
ALogP	0.8801
MLogP	3.77
XLogP	4.378
HDA	4
HBD	0
Rotatable Bonds	4
TPSA	46.09
RO5 Violation	0