NPASS drugs

Drug Information

Drug ID:	NPD5787
Drug Name:	M-40401
Molecular Formula:	C23H39N5
Canonical SMILES:	C[C@@H]1N[C@@H]2CCCC[C@H]2NCCN[C@H]2[C@H](N[C@H](c3nc1ccc3)C)CCCC2
Standard InCHI:	InChI=1S/C23H39N5/c1-16-18-12-7-13-19(28-18)17(2)27-23-11-6-4-9-21(23)25-15-14-24-20-8-3-5-10-22(20)26-16/h7,12-13,16-17,20-27H,3-6,8-11,14-15H2,1-2H3/t16-,17-,20+,21+,22+,23+/m0/s1
Standard InCHIKey:	KTPFAQJXCSBAHF-RRJVNCKPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5787

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	593
0.1-0.2	9737
0.2-0.3	13610
0.3-0.4	3245
0.4-0.5	1851
0.5-0.6	1265
0.6-0.7	465
0.7-0.8	121
0.8-0.85	3
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	0.8049	NPC143156
Intermediate Similarity	0.8	NPC325252
Intermediate Similarity	0.8	NPC213774
Intermediate Similarity	0.7826	NPC88097
Intermediate Similarity	0.7794	NPC198988
Intermediate Similarity	0.7755	NPC474880
Intermediate Similarity	0.7755	NPC221786
Intermediate Similarity	0.7755	NPC475990
Intermediate Similarity	0.7676	NPC204141
Intermediate Similarity	0.7652	NPC146373
Intermediate Similarity	0.7652	NPC245244
Intermediate Similarity	0.7652	NPC166424
Intermediate Similarity	0.7623	NPC231655
Intermediate Similarity	0.7609	NPC218268
Intermediate Similarity	0.7589	NPC63157
Intermediate Similarity	0.7589	NPC473868
Intermediate Similarity	0.7584	NPC229173
Intermediate Similarity	0.7578	NPC81561
Intermediate Similarity	0.7576	NPC27740
Intermediate Similarity	0.7519	NPC54102
Intermediate Similarity	0.7519	NPC162689
Intermediate Similarity	0.7518	NPC115611
Intermediate Similarity	0.7518	NPC2949
Intermediate Similarity	0.7518	NPC59084
Intermediate Similarity	0.75	NPC148140
Intermediate Similarity	0.7481	NPC89490
Intermediate Similarity	0.7466	NPC33421
Intermediate Similarity	0.7448	NPC21605
Intermediate Similarity	0.7444	NPC122718
Intermediate Similarity	0.7432	NPC476219
Intermediate Similarity	0.7429	NPC314102
Intermediate Similarity	0.7429	NPC251722
Intermediate Similarity	0.7426	NPC475090
Intermediate Similarity	0.7426	NPC475105
Intermediate Similarity	0.7426	NPC329896
Intermediate Similarity	0.7413	NPC20144
Intermediate Similarity	0.7394	NPC469768
Intermediate Similarity	0.7394	NPC469761
Intermediate Similarity	0.7394	NPC469783
Intermediate Similarity	0.7394	NPC469779
Intermediate Similarity	0.7394	NPC469767
Intermediate Similarity	0.7394	NPC469784
Intermediate Similarity	0.7394	NPC469780
Intermediate Similarity	0.7372	NPC22079
Intermediate Similarity	0.7365	NPC325903
Intermediate Similarity	0.7364	NPC476566
Intermediate Similarity	0.7343	NPC469766
Intermediate Similarity	0.7319	NPC471322
Intermediate Similarity	0.7319	NPC475450
Intermediate Similarity	0.7315	NPC476297
Intermediate Similarity	0.731	NPC470440
Intermediate Similarity	0.7305	NPC125746
Intermediate Similarity	0.7293	NPC41174
Intermediate Similarity	0.7292	NPC320863
Intermediate Similarity	0.729	NPC474897
Intermediate Similarity	0.7285	NPC56765
Intermediate Similarity	0.7279	NPC321911
Intermediate Similarity	0.7273	NPC215519
Intermediate Similarity	0.7273	NPC284635
Intermediate Similarity	0.7246	NPC282398
Intermediate Similarity	0.7239	NPC46358
Intermediate Similarity	0.7239	NPC290094
Intermediate Similarity	0.7219	NPC167635
Intermediate Similarity	0.7219	NPC193740
Intermediate Similarity	0.7218	NPC182570
Intermediate Similarity	0.7218	NPC48564
Intermediate Similarity	0.7218	NPC265605
Intermediate Similarity	0.7211	NPC179787
Intermediate Similarity	0.7211	NPC469811
Intermediate Similarity	0.7211	NPC201380
Intermediate Similarity	0.7206	NPC250361
Intermediate Similarity	0.7203	NPC73767
Intermediate Similarity	0.7194	NPC101165
Intermediate Similarity	0.7185	NPC476322
Intermediate Similarity	0.7183	NPC84911
Intermediate Similarity	0.7181	NPC470233
Intermediate Similarity	0.7176	NPC297486
Intermediate Similarity	0.7176	NPC471402
Intermediate Similarity	0.7176	NPC240136
Intermediate Similarity	0.7174	NPC473587
Intermediate Similarity	0.7152	NPC476464
Intermediate Similarity	0.7143	NPC473930
Intermediate Similarity	0.7143	NPC271797
Intermediate Similarity	0.7143	NPC21174
Intermediate Similarity	0.7143	NPC63545
Intermediate Similarity	0.7131	NPC83987
Intermediate Similarity	0.7122	NPC475428
Intermediate Similarity	0.7121	NPC91958
Intermediate Similarity	0.7114	NPC40070
Intermediate Similarity	0.7114	NPC53947
Intermediate Similarity	0.7113	NPC261195
Intermediate Similarity	0.7113	NPC29886
Intermediate Similarity	0.7113	NPC96102
Intermediate Similarity	0.7101	NPC473762
Intermediate Similarity	0.7099	NPC313449
Intermediate Similarity	0.7083	NPC316811
Intermediate Similarity	0.7083	NPC32002
Intermediate Similarity	0.7083	NPC315348
Intermediate Similarity	0.7083	NPC104483
Intermediate Similarity	0.7083	NPC110126
Intermediate Similarity	0.708	NPC169625
Intermediate Similarity	0.708	NPC202957
Intermediate Similarity	0.7078	NPC470203
Intermediate Similarity	0.7071	NPC179365
Intermediate Similarity	0.7071	NPC82295
Intermediate Similarity	0.7063	NPC302790
Intermediate Similarity	0.7063	NPC105127
Intermediate Similarity	0.7059	NPC206819
Intermediate Similarity	0.7059	NPC41257
Intermediate Similarity	0.7059	NPC318065
Intermediate Similarity	0.705	NPC476131
Intermediate Similarity	0.7032	NPC247987
Intermediate Similarity	0.7032	NPC317105
Intermediate Similarity	0.7031	NPC27802
Intermediate Similarity	0.7029	NPC471313
Intermediate Similarity	0.7029	NPC471311
Intermediate Similarity	0.7027	NPC288838
Intermediate Similarity	0.7025	NPC201634
Intermediate Similarity	0.7013	NPC470204
Intermediate Similarity	0.7013	NPC122141
Intermediate Similarity	0.7	NPC69914
Intermediate Similarity	0.7	NPC105818
Intermediate Similarity	0.7	NPC24678
Intermediate Similarity	0.7	NPC280852
Remote Similarity	0.6993	NPC286427
Remote Similarity	0.6993	NPC469897
Remote Similarity	0.6992	NPC143603
Remote Similarity	0.698	NPC477134
Remote Similarity	0.6959	NPC469525
Remote Similarity	0.6959	NPC314372
Remote Similarity	0.6957	NPC476140
Remote Similarity	0.6951	NPC472294
Remote Similarity	0.695	NPC256893
Remote Similarity	0.6939	NPC190296
Remote Similarity	0.6933	NPC2272
Remote Similarity	0.6933	NPC37548
Remote Similarity	0.6929	NPC76540
Remote Similarity	0.6918	NPC279081
Remote Similarity	0.6913	NPC143872
Remote Similarity	0.6912	NPC329825
Remote Similarity	0.6908	NPC25008
Remote Similarity	0.6908	NPC469765
Remote Similarity	0.6908	NPC469786
Remote Similarity	0.6908	NPC73952
Remote Similarity	0.6908	NPC469763
Remote Similarity	0.6908	NPC469760
Remote Similarity	0.6908	NPC259644
Remote Similarity	0.6903	NPC215584
Remote Similarity	0.6903	NPC44773
Remote Similarity	0.6899	NPC317430
Remote Similarity	0.6897	NPC169433
Remote Similarity	0.6894	NPC84268
Remote Similarity	0.6883	NPC236711
Remote Similarity	0.6883	NPC216643
Remote Similarity	0.6875	NPC472123
Remote Similarity	0.6875	NPC161861
Remote Similarity	0.6867	NPC470111
Remote Similarity	0.6863	NPC212376
Remote Similarity	0.6863	NPC211572
Remote Similarity	0.6863	NPC75540
Remote Similarity	0.6863	NPC70922
Remote Similarity	0.6863	NPC80597
Remote Similarity	0.6859	NPC225018
Remote Similarity	0.6849	NPC312092
Remote Similarity	0.6842	NPC192209
Remote Similarity	0.6835	NPC469949
Remote Similarity	0.6828	NPC150259
Remote Similarity	0.6815	NPC90723
Remote Similarity	0.6803	NPC230002
Remote Similarity	0.6795	NPC255229
Remote Similarity	0.6795	NPC81229
Remote Similarity	0.6794	NPC296163
Remote Similarity	0.679	NPC474958
Remote Similarity	0.6786	NPC278451
Remote Similarity	0.6779	NPC242556
Remote Similarity	0.6772	NPC2165
Remote Similarity	0.6772	NPC195507
Remote Similarity	0.6759	NPC216159
Remote Similarity	0.6757	NPC476454
Remote Similarity	0.6755	NPC471957
Remote Similarity	0.6753	NPC120070
Remote Similarity	0.6753	NPC38736
Remote Similarity	0.6753	NPC470507
Remote Similarity	0.6752	NPC194881
Remote Similarity	0.675	NPC194411
Remote Similarity	0.6733	NPC159856
Remote Similarity	0.6731	NPC135141
Remote Similarity	0.6731	NPC6436
Remote Similarity	0.6731	NPC92796
Remote Similarity	0.673	NPC160105
Remote Similarity	0.6728	NPC329688
Remote Similarity	0.6728	NPC189812
Remote Similarity	0.672	NPC291610
Remote Similarity	0.6711	NPC187951
Remote Similarity	0.6711	NPC288445
Remote Similarity	0.671	NPC469785
Remote Similarity	0.671	NPC285469
Remote Similarity	0.6709	NPC78375
Remote Similarity	0.6709	NPC469813
Remote Similarity	0.6709	NPC476446

Drug Structure

NPD5787 OpenBabel08211708292D 32 35 0 0 1 0 0 0 0 0999 V2000 3.6333 2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 -2.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7397 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 3.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -2.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 -1.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 3.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 2.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 2.0019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4119 0.9242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9399 2.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 1.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -0.5053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1824 -1.7419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9887 0.5057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4120 -0.9239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1129 -1.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -1.6362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 1.0114 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 1.1887 1.6371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -0.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 -0.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 0.4321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 1 1 6 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 2 1 1 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 19 28 1 0 0 0 0 20 8 1 1 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 9 1 6 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 10 1 6 0 0 0 22 26 1 0 0 0 0 23 11 1 1 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015822
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	385.32
ALogP	-4.1622
MLogP	3.44
XLogP	3.306
HDA	5
HBD	4
Rotatable Bonds	2
TPSA	61.01
RO5 Violation	0