NPASS drugs

Drug Information

Drug ID:	NPD7287
Drug Name:
Molecular Formula:	C29H39BrN4O2
Canonical SMILES:	CCO/N=C(c1ccc(cc1)Br)/C1CCN(CC1)C1(C)CCN(CC1)C(=C)c1c(C)ccn(=O)c1C
Standard InCHI:	InChI=1S/C29H39BrN4O2/c1-6-36-31-28(24-7-9-26(30)10-8-24)25-12-16-33(17-13-25)29(5)14-19-32(20-15-29)22(3)27-21(2)11-18-34(35)23(27)4/h7-11,18,25H,3,6,12-17,19-20H2,1-2,4-5H3/b31-28+
Standard InCHIKey:	LAMGOYFKXRBFKU-CCFHIKDMSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7287

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	403
0.1-0.2	3775
0.2-0.3	15735
0.3-0.4	6995
0.4-0.5	1968
0.5-0.6	1362
0.6-0.7	583
0.7-0.8	68
0.8-0.85	0
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	0.8618	NPC316811
Intermediate Similarity	0.7516	NPC69914
Intermediate Similarity	0.7468	NPC256893
Intermediate Similarity	0.7457	NPC2165
Intermediate Similarity	0.7453	NPC314102
Intermediate Similarity	0.7453	NPC251722
Intermediate Similarity	0.7452	NPC475090
Intermediate Similarity	0.7452	NPC475105
Intermediate Similarity	0.7452	NPC329896
Intermediate Similarity	0.7452	NPC476131
Intermediate Similarity	0.7427	NPC6436
Intermediate Similarity	0.7403	NPC290094
Intermediate Similarity	0.7396	NPC138842
Intermediate Similarity	0.7391	NPC231536
Intermediate Similarity	0.7389	NPC89490
Intermediate Similarity	0.7386	NPC82331
Intermediate Similarity	0.7362	NPC32002
Intermediate Similarity	0.7362	NPC315348
Intermediate Similarity	0.736	NPC474958
Intermediate Similarity	0.7355	NPC476322
Intermediate Similarity	0.7338	NPC329825
Intermediate Similarity	0.7294	NPC141926
Intermediate Similarity	0.7288	NPC201634
Intermediate Similarity	0.7278	NPC40070
Intermediate Similarity	0.7267	NPC193740
Intermediate Similarity	0.7267	NPC167635
Intermediate Similarity	0.7263	NPC203754
Intermediate Similarity	0.7263	NPC150048
Intermediate Similarity	0.7261	NPC202957
Intermediate Similarity	0.7261	NPC169625
Intermediate Similarity	0.7257	NPC195507
Intermediate Similarity	0.7247	NPC477611
Intermediate Similarity	0.7235	NPC470233
Intermediate Similarity	0.7232	NPC116961
Intermediate Similarity	0.7213	NPC108011
Intermediate Similarity	0.7209	NPC51054
Intermediate Similarity	0.719	NPC91958
Intermediate Similarity	0.7167	NPC121903
Intermediate Similarity	0.716	NPC477974
Intermediate Similarity	0.716	NPC470111
Intermediate Similarity	0.7159	NPC274229
Intermediate Similarity	0.7151	NPC34844
Intermediate Similarity	0.7124	NPC471402
Intermediate Similarity	0.7124	NPC240136
Intermediate Similarity	0.7124	NPC297486
Intermediate Similarity	0.7107	NPC471311
Intermediate Similarity	0.7107	NPC471313
Intermediate Similarity	0.7102	NPC476446
Intermediate Similarity	0.7102	NPC78375
Intermediate Similarity	0.7102	NPC469813
Intermediate Similarity	0.7089	NPC245244
Intermediate Similarity	0.7089	NPC146373
Intermediate Similarity	0.7089	NPC166424
Intermediate Similarity	0.7086	NPC81229
Intermediate Similarity	0.7086	NPC255229
Intermediate Similarity	0.707	NPC46358
Intermediate Similarity	0.7062	NPC17751
Intermediate Similarity	0.7051	NPC182570
Intermediate Similarity	0.7051	NPC265605
Intermediate Similarity	0.7051	NPC48564
Intermediate Similarity	0.7041	NPC285731
Intermediate Similarity	0.7041	NPC86288
Intermediate Similarity	0.7039	NPC32534
Intermediate Similarity	0.703	NPC150259
Intermediate Similarity	0.7024	NPC20144
Intermediate Similarity	0.7011	NPC243381
Intermediate Similarity	0.7011	NPC275292
Intermediate Similarity	0.7011	NPC307191
Intermediate Similarity	0.7006	NPC149265
Remote Similarity	0.6995	NPC276540
Remote Similarity	0.6995	NPC233050
Remote Similarity	0.6978	NPC280852
Remote Similarity	0.6974	NPC471617
Remote Similarity	0.6971	NPC129721
Remote Similarity	0.6971	NPC236711
Remote Similarity	0.6968	NPC143603
Remote Similarity	0.6946	NPC104483
Remote Similarity	0.6933	NPC101165
Remote Similarity	0.6927	NPC478183
Remote Similarity	0.6919	NPC2272
Remote Similarity	0.691	NPC469541
Remote Similarity	0.691	NPC478182
Remote Similarity	0.6905	NPC469783
Remote Similarity	0.6905	NPC469768
Remote Similarity	0.6905	NPC469779
Remote Similarity	0.6905	NPC469780
Remote Similarity	0.6905	NPC469784
Remote Similarity	0.6905	NPC469761
Remote Similarity	0.6905	NPC469767
Remote Similarity	0.6886	NPC169433
Remote Similarity	0.6879	NPC105818
Remote Similarity	0.6879	NPC24678
Remote Similarity	0.6875	NPC469762
Remote Similarity	0.6872	NPC477975
Remote Similarity	0.6872	NPC280864
Remote Similarity	0.6871	NPC282398
Remote Similarity	0.6864	NPC469766
Remote Similarity	0.6859	NPC473342
Remote Similarity	0.6859	NPC304187
Remote Similarity	0.6859	NPC477166
Remote Similarity	0.6859	NPC477167
Remote Similarity	0.6851	NPC97343
Remote Similarity	0.6848	NPC157583
Remote Similarity	0.6845	NPC110126
Remote Similarity	0.6845	NPC73767
Remote Similarity	0.6842	NPC469525
Remote Similarity	0.6842	NPC314372
Remote Similarity	0.6836	NPC474880
Remote Similarity	0.6836	NPC56765
Remote Similarity	0.6836	NPC221786
Remote Similarity	0.6829	NPC471322
Remote Similarity	0.6824	NPC190296
Remote Similarity	0.6818	NPC469785
Remote Similarity	0.6816	NPC311276
Remote Similarity	0.6816	NPC474217
Remote Similarity	0.6802	NPC316069
Remote Similarity	0.6802	NPC473761
Remote Similarity	0.68	NPC469765
Remote Similarity	0.68	NPC469760
Remote Similarity	0.68	NPC73952
Remote Similarity	0.68	NPC259644
Remote Similarity	0.68	NPC469786
Remote Similarity	0.68	NPC469763
Remote Similarity	0.68	NPC25008
Remote Similarity	0.6798	NPC229173
Remote Similarity	0.6793	NPC24594
Remote Similarity	0.6793	NPC472122
Remote Similarity	0.6784	NPC475288
Remote Similarity	0.6778	NPC471178
Remote Similarity	0.6776	NPC472123
Remote Similarity	0.6776	NPC27802
Remote Similarity	0.6774	NPC472105
Remote Similarity	0.6774	NPC187827
Remote Similarity	0.6769	NPC34837
Remote Similarity	0.6763	NPC21605
Remote Similarity	0.6761	NPC212376
Remote Similarity	0.6761	NPC211572
Remote Similarity	0.6761	NPC80597
Remote Similarity	0.6761	NPC70922
Remote Similarity	0.6761	NPC75540
Remote Similarity	0.676	NPC59779
Remote Similarity	0.676	NPC124542
Remote Similarity	0.676	NPC194881
Remote Similarity	0.676	NPC71079
Remote Similarity	0.676	NPC471177
Remote Similarity	0.6757	NPC68354
Remote Similarity	0.6757	NPC326575
Remote Similarity	0.6742	NPC293487
Remote Similarity	0.674	NPC98187
Remote Similarity	0.674	NPC160105
Remote Similarity	0.674	NPC56233
Remote Similarity	0.6739	NPC297034
Remote Similarity	0.6739	NPC280297
Remote Similarity	0.6739	NPC275305
Remote Similarity	0.6739	NPC37423
Remote Similarity	0.6735	NPC237414
Remote Similarity	0.6731	NPC476566
Remote Similarity	0.6727	NPC324611
Remote Similarity	0.6726	NPC84911
Remote Similarity	0.6726	NPC105127
Remote Similarity	0.6726	NPC65408
Remote Similarity	0.6726	NPC471312
Remote Similarity	0.6725	NPC477977
Remote Similarity	0.6722	NPC40779
Remote Similarity	0.6722	NPC247987
Remote Similarity	0.6722	NPC478184
Remote Similarity	0.672	NPC133261
Remote Similarity	0.6719	NPC473763
Remote Similarity	0.6719	NPC117244
Remote Similarity	0.6708	NPC27740
Remote Similarity	0.6706	NPC59084
Remote Similarity	0.6703	NPC201700
Remote Similarity	0.6702	NPC472104
Remote Similarity	0.6701	NPC303820
Remote Similarity	0.6701	NPC205254
Remote Similarity	0.6701	NPC23420
Remote Similarity	0.6701	NPC106771
Remote Similarity	0.6688	NPC81561
Remote Similarity	0.6686	NPC53947
Remote Similarity	0.6686	NPC471323
Remote Similarity	0.6685	NPC477976
Remote Similarity	0.6685	NPC288074
Remote Similarity	0.6667	NPC473868
Remote Similarity	0.6667	NPC96102
Remote Similarity	0.6667	NPC29886
Remote Similarity	0.6667	NPC194411
Remote Similarity	0.6667	NPC63157
Remote Similarity	0.6667	NPC475935
Remote Similarity	0.6667	NPC261195
Remote Similarity	0.6667	NPC52909
Remote Similarity	0.6667	NPC110158
Remote Similarity	0.6667	NPC242116
Remote Similarity	0.6667	NPC94211
Remote Similarity	0.6667	NPC225018
Remote Similarity	0.6667	NPC201380
Remote Similarity	0.6667	NPC179787
Remote Similarity	0.665	NPC474318
Remote Similarity	0.665	NPC268744
Remote Similarity	0.665	NPC153123
Remote Similarity	0.665	NPC475914

Drug Structure

NPD7287 OpenBabel08211711362D 36 39 0 0 1 0 0 0 0 0999 V2000 11.1812 -2.0860 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 2.5981 1.5000 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 5.0656 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4400 -1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6116 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2846 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8704 2.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5434 2.2259 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 7.8351 -1.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3868 0.4836 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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8692 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4209 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3187 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0939 -0.2235 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8363 2.9331 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 9.0599 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0951 3.8990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.7670 -0.6718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1621 -0.7412 0.0000 N 0 0 3 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 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7329 -0.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 21 1 0 0 0 0 3 22 2 0 0 0 0 4 23 1 0 0 0 0 5 29 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 24 2 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 26 2 0 0 0 0 10 26 1 0 0 0 0 11 18 2 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 33 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 32 1 0 0 0 0 20 32 1 0 0 0 0 21 27 2 0 0 0 0 22 27 1 0 0 0 0 22 32 1 0 0 0 0 23 27 1 0 0 0 0 23 34 2 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 28 31 2 0 0 0 0 29 33 1 0 0 0 0 31 36 1 0 0 0 0 34 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000281
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	70693545
ChEBI
CAS Number

Drug Properties

Molecular Weight	554.23
ALogP	1.2314
MLogP	3.88
XLogP	7.265
HDA	2
HBD	0
Rotatable Bonds	12
TPSA	53.53
RO5 Violation	1