NPASS drugs

Drug Information

Drug ID:	NPD7024
Drug Name:
Molecular Formula:	C28H30N4O
Canonical SMILES:	N#Cc1ccc2c(c1)CCN(C2)CCC1CCC(CC1)NC(=O)c1ccnc2c1cccc2
Standard InCHI:	InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)
Standard InCHIKey:	OLWRVVHPJFLNPW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7024

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	538
0.1-0.2	3769
0.2-0.3	12024
0.3-0.4	10194
0.4-0.5	1909
0.5-0.6	1388
0.6-0.7	946
0.7-0.8	120
0.8-0.85	2
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	0.8073	NPC34837
Intermediate Similarity	0.8033	NPC237188
Intermediate Similarity	0.7957	NPC470205
Intermediate Similarity	0.7819	NPC467063
Intermediate Similarity	0.7749	NPC103119
Intermediate Similarity	0.7742	NPC157583
Intermediate Similarity	0.7725	NPC477003
Intermediate Similarity	0.772	NPC216550
Intermediate Similarity	0.7684	NPC99939
Intermediate Similarity	0.7684	NPC308931
Intermediate Similarity	0.7668	NPC476460
Intermediate Similarity	0.7644	NPC141612
Intermediate Similarity	0.7644	NPC135601
Intermediate Similarity	0.7644	NPC17273
Intermediate Similarity	0.7569	NPC56765
Intermediate Similarity	0.7554	NPC56233
Intermediate Similarity	0.7553	NPC284775
Intermediate Similarity	0.7512	NPC317701
Intermediate Similarity	0.75	NPC133003
Intermediate Similarity	0.7474	NPC255909
Intermediate Similarity	0.7459	NPC114637
Intermediate Similarity	0.7449	NPC272458
Intermediate Similarity	0.7448	NPC21429
Intermediate Similarity	0.7447	NPC293216
Intermediate Similarity	0.7433	NPC201634
Intermediate Similarity	0.7419	NPC70949
Intermediate Similarity	0.7411	NPC304203
Intermediate Similarity	0.7411	NPC326422
Intermediate Similarity	0.7405	NPC42372
Intermediate Similarity	0.7377	NPC206819
Intermediate Similarity	0.7377	NPC318065
Intermediate Similarity	0.7377	NPC41257
Intermediate Similarity	0.7371	NPC94752
Intermediate Similarity	0.736	NPC47190
Intermediate Similarity	0.7358	NPC228835
Intermediate Similarity	0.7351	NPC265100
Intermediate Similarity	0.7351	NPC478182
Intermediate Similarity	0.7351	NPC21174
Intermediate Similarity	0.7351	NPC90723
Intermediate Similarity	0.7351	NPC271797
Intermediate Similarity	0.7343	NPC72956
Intermediate Similarity	0.7337	NPC44773
Intermediate Similarity	0.7337	NPC215584
Intermediate Similarity	0.7337	NPC128244
Intermediate Similarity	0.733	NPC11126
Intermediate Similarity	0.7308	NPC6865
Intermediate Similarity	0.7308	NPC153980
Intermediate Similarity	0.7302	NPC161861
Intermediate Similarity	0.73	NPC167710
Intermediate Similarity	0.7299	NPC314102
Intermediate Similarity	0.7299	NPC251722
Intermediate Similarity	0.7297	NPC194881
Intermediate Similarity	0.7287	NPC194411
Intermediate Similarity	0.7283	NPC293487
Intermediate Similarity	0.7273	NPC471386
Intermediate Similarity	0.7259	NPC324091
Intermediate Similarity	0.7258	NPC478184
Intermediate Similarity	0.7257	NPC169433
Intermediate Similarity	0.7254	NPC470677
Intermediate Similarity	0.7254	NPC191415
Intermediate Similarity	0.7241	NPC300183
Intermediate Similarity	0.7228	NPC193740
Intermediate Similarity	0.7228	NPC286427
Intermediate Similarity	0.7228	NPC477004
Intermediate Similarity	0.7228	NPC167635
Intermediate Similarity	0.7225	NPC471193
Intermediate Similarity	0.7225	NPC471194
Intermediate Similarity	0.7216	NPC102755
Intermediate Similarity	0.7204	NPC471192
Intermediate Similarity	0.72	NPC157828
Intermediate Similarity	0.72	NPC195239
Intermediate Similarity	0.7189	NPC80681
Intermediate Similarity	0.7189	NPC476491
Intermediate Similarity	0.7181	NPC478183
Intermediate Similarity	0.7174	NPC51054
Intermediate Similarity	0.7173	NPC37423
Intermediate Similarity	0.7173	NPC275305
Intermediate Similarity	0.7164	NPC11445
Intermediate Similarity	0.7157	NPC17059
Intermediate Similarity	0.715	NPC213468
Intermediate Similarity	0.715	NPC176199
Intermediate Similarity	0.715	NPC215795
Intermediate Similarity	0.7143	NPC153123
Intermediate Similarity	0.7143	NPC201266
Intermediate Similarity	0.7143	NPC220797
Intermediate Similarity	0.7143	NPC474318
Intermediate Similarity	0.7143	NPC475914
Intermediate Similarity	0.7143	NPC268744
Intermediate Similarity	0.7135	NPC280852
Intermediate Similarity	0.7135	NPC76982
Intermediate Similarity	0.7113	NPC477042
Intermediate Similarity	0.7112	NPC242116
Intermediate Similarity	0.7112	NPC478185
Intermediate Similarity	0.7108	NPC166209
Intermediate Similarity	0.7108	NPC77241
Intermediate Similarity	0.7108	NPC269203
Intermediate Similarity	0.7108	NPC13456
Intermediate Similarity	0.7104	NPC70406
Intermediate Similarity	0.7104	NPC470233
Intermediate Similarity	0.7098	NPC68354
Intermediate Similarity	0.7079	NPC279081
Intermediate Similarity	0.7079	NPC230002
Intermediate Similarity	0.7078	NPC56109
Intermediate Similarity	0.7078	NPC191382
Intermediate Similarity	0.7065	NPC200214
Intermediate Similarity	0.7056	NPC477714
Intermediate Similarity	0.7051	NPC476817
Intermediate Similarity	0.7049	NPC33421
Intermediate Similarity	0.7039	NPC328318
Intermediate Similarity	0.7039	NPC328596
Intermediate Similarity	0.7035	NPC473666
Intermediate Similarity	0.7026	NPC16659
Intermediate Similarity	0.7017	NPC470440
Intermediate Similarity	0.7016	NPC471943
Intermediate Similarity	0.7016	NPC32534
Intermediate Similarity	0.7009	NPC477715
Intermediate Similarity	0.7006	NPC150259
Intermediate Similarity	0.7006	NPC65408
Intermediate Similarity	0.7005	NPC475990
Intermediate Similarity	0.7005	NPC474880
Intermediate Similarity	0.7005	NPC221786
Intermediate Similarity	0.7	NPC95783
Remote Similarity	0.6995	NPC469529
Remote Similarity	0.6995	NPC139763
Remote Similarity	0.6974	NPC248462
Remote Similarity	0.6974	NPC265710
Remote Similarity	0.6973	NPC251391
Remote Similarity	0.6973	NPC325903
Remote Similarity	0.6971	NPC88115
Remote Similarity	0.6971	NPC327592
Remote Similarity	0.6965	NPC473763
Remote Similarity	0.6965	NPC117244
Remote Similarity	0.6963	NPC470731
Remote Similarity	0.6961	NPC227582
Remote Similarity	0.6957	NPC53947
Remote Similarity	0.6957	NPC40070
Remote Similarity	0.6952	NPC216643
Remote Similarity	0.695	NPC321708
Remote Similarity	0.695	NPC213629
Remote Similarity	0.694	NPC21605
Remote Similarity	0.6938	NPC472064
Remote Similarity	0.6938	NPC317373
Remote Similarity	0.6927	NPC312942
Remote Similarity	0.6927	NPC327095
Remote Similarity	0.6927	NPC73767
Remote Similarity	0.6927	NPC265576
Remote Similarity	0.6927	NPC131887
Remote Similarity	0.6927	NPC91895
Remote Similarity	0.6923	NPC98715
Remote Similarity	0.6923	NPC473380
Remote Similarity	0.6923	NPC145885
Remote Similarity	0.6923	NPC84827
Remote Similarity	0.6923	NPC314372
Remote Similarity	0.6923	NPC14113
Remote Similarity	0.6923	NPC240088
Remote Similarity	0.6923	NPC467188
Remote Similarity	0.6919	NPC110158
Remote Similarity	0.6915	NPC135141
Remote Similarity	0.6915	NPC92796
Remote Similarity	0.6912	NPC245916
Remote Similarity	0.6906	NPC190296
Remote Similarity	0.6906	NPC49547
Remote Similarity	0.6905	NPC54420
Remote Similarity	0.6905	NPC477065
Remote Similarity	0.6898	NPC473310
Remote Similarity	0.6895	NPC40455
Remote Similarity	0.6893	NPC237414
Remote Similarity	0.6893	NPC74413
Remote Similarity	0.6889	NPC469768
Remote Similarity	0.6889	NPC469779
Remote Similarity	0.6889	NPC469780
Remote Similarity	0.6889	NPC469767
Remote Similarity	0.6889	NPC469761
Remote Similarity	0.6889	NPC469784
Remote Similarity	0.6889	NPC469783
Remote Similarity	0.6887	NPC470020
Remote Similarity	0.6885	NPC288838
Remote Similarity	0.6882	NPC200743
Remote Similarity	0.6878	NPC229173
Remote Similarity	0.6875	NPC106757
Remote Similarity	0.6875	NPC476073
Remote Similarity	0.6875	NPC63751
Remote Similarity	0.6869	NPC117027
Remote Similarity	0.6865	NPC24678
Remote Similarity	0.6865	NPC105818
Remote Similarity	0.6863	NPC294693
Remote Similarity	0.686	NPC252338
Remote Similarity	0.6859	NPC71132
Remote Similarity	0.6857	NPC282398
Remote Similarity	0.6856	NPC477976
Remote Similarity	0.6856	NPC142385
Remote Similarity	0.6854	NPC96102
Remote Similarity	0.6853	NPC24864
Remote Similarity	0.6853	NPC73994
Remote Similarity	0.6853	NPC88110
Remote Similarity	0.6851	NPC469766
Remote Similarity	0.6849	NPC155444
Remote Similarity	0.6848	NPC477134
Remote Similarity	0.6848	NPC105811
Remote Similarity	0.6848	NPC469811

Drug Structure

NPD7024 OpenBabel08211711352D 34 38 0 0 1 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 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 -2.5981 3.5000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 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 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 3 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 0.0000 2.0000 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -0.5000 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 -0.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 8 2 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 26 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 30 2 0 0 0 0 15 32 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 29 3 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 22 23 2 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 33 2 0 0 0 0 31 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000976
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311096
ChEBI
CAS Number

Drug Properties

Molecular Weight	438.24
ALogP	-1.0058
MLogP	3.99
XLogP	5.217
HDA	5
HBD	1
Rotatable Bonds	6
TPSA	69.02
RO5 Violation	1