NPASS drugs

Drug Information

Drug ID:	NPD7949
Drug Name:
Molecular Formula:	C35H41Cl2N3O2
Canonical SMILES:	O=C(N1CCC[C@](C1)(CCCN1CCC(CC1)(c1ccccc1)N(C(=O)C)C)c1ccc(c(c1)Cl)Cl)c1ccccc1
Standard InCHI:	InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1
Standard InCHIKey:	DZOJBGLFWINFBF-UMSFTDKQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7949

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	266
0.1-0.2	1573
0.2-0.3	7337
0.3-0.4	14465
0.4-0.5	6613
0.5-0.6	607
0.6-0.7	26
0.7-0.8	3
0.8-0.85	0
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	0.7237	NPC316906
Intermediate Similarity	0.7192	NPC79698
Intermediate Similarity	0.702	NPC473962
Remote Similarity	0.6954	NPC126458
Remote Similarity	0.6739	NPC167336
Remote Similarity	0.6667	NPC113099
Remote Similarity	0.6619	NPC473418
Remote Similarity	0.6599	NPC320656
Remote Similarity	0.6507	NPC473573
Remote Similarity	0.6438	NPC246904
Remote Similarity	0.6408	NPC55529
Remote Similarity	0.6343	NPC475248
Remote Similarity	0.6343	NPC63047
Remote Similarity	0.6235	NPC469560
Remote Similarity	0.6204	NPC256452
Remote Similarity	0.6188	NPC313352
Remote Similarity	0.6184	NPC27833
Remote Similarity	0.6149	NPC73644
Remote Similarity	0.6144	NPC314192
Remote Similarity	0.6118	NPC226143
Remote Similarity	0.6108	NPC313850
Remote Similarity	0.6107	NPC471318
Remote Similarity	0.6066	NPC286994
Remote Similarity	0.6045	NPC17497
Remote Similarity	0.6045	NPC305602
Remote Similarity	0.6023	NPC66936
Remote Similarity	0.6012	NPC471123
Remote Similarity	0.6012	NPC325599
Remote Similarity	0.6	NPC45033
Remote Similarity	0.5988	NPC266425
Remote Similarity	0.5985	NPC470926
Remote Similarity	0.5967	NPC242269
Remote Similarity	0.5949	NPC136453
Remote Similarity	0.5943	NPC477887
Remote Similarity	0.5935	NPC257490
Remote Similarity	0.5924	NPC285394
Remote Similarity	0.5912	NPC89923
Remote Similarity	0.5912	NPC239990
Remote Similarity	0.5912	NPC71933
Remote Similarity	0.5912	NPC152850
Remote Similarity	0.5912	NPC105114
Remote Similarity	0.5904	NPC130251
Remote Similarity	0.5896	NPC117032
Remote Similarity	0.5875	NPC111428
Remote Similarity	0.5875	NPC473322
Remote Similarity	0.5871	NPC258531
Remote Similarity	0.5871	NPC161956
Remote Similarity	0.5871	NPC112373
Remote Similarity	0.5854	NPC300299
Remote Similarity	0.5844	NPC220698
Remote Similarity	0.5843	NPC469741
Remote Similarity	0.5839	NPC179224
Remote Similarity	0.5833	NPC239854
Remote Similarity	0.5828	NPC313663
Remote Similarity	0.5822	NPC474695
Remote Similarity	0.5815	NPC475427
Remote Similarity	0.5806	NPC177684
Remote Similarity	0.5806	NPC291962
Remote Similarity	0.5802	NPC157311
Remote Similarity	0.5802	NPC255447
Remote Similarity	0.5793	NPC474866
Remote Similarity	0.5793	NPC471829
Remote Similarity	0.5793	NPC475939
Remote Similarity	0.5793	NPC472691
Remote Similarity	0.5789	NPC33742
Remote Similarity	0.5786	NPC71140
Remote Similarity	0.578	NPC473329
Remote Similarity	0.5772	NPC158854
Remote Similarity	0.5769	NPC116961
Remote Similarity	0.5767	NPC8761
Remote Similarity	0.5767	NPC44805
Remote Similarity	0.5763	NPC113946
Remote Similarity	0.5763	NPC222029
Remote Similarity	0.5763	NPC104345
Remote Similarity	0.575	NPC119326
Remote Similarity	0.5749	NPC83214
Remote Similarity	0.5742	NPC470546
Remote Similarity	0.573	NPC276085
Remote Similarity	0.5724	NPC276949
Remote Similarity	0.5724	NPC35850
Remote Similarity	0.5714	NPC315051
Remote Similarity	0.5714	NPC471651
Remote Similarity	0.5714	NPC239357
Remote Similarity	0.5714	NPC473661
Remote Similarity	0.5714	NPC474910
Remote Similarity	0.5706	NPC120251
Remote Similarity	0.5697	NPC316104
Remote Similarity	0.5697	NPC162417
Remote Similarity	0.5696	NPC268534
Remote Similarity	0.5695	NPC181390
Remote Similarity	0.5691	NPC472106
Remote Similarity	0.5685	NPC471310
Remote Similarity	0.568	NPC301760
Remote Similarity	0.568	NPC186284
Remote Similarity	0.568	NPC22082
Remote Similarity	0.5677	NPC470545
Remote Similarity	0.5676	NPC473498
Remote Similarity	0.5671	NPC207428
Remote Similarity	0.5667	NPC472120
Remote Similarity	0.5667	NPC472101
Remote Similarity	0.5655	NPC476993
Remote Similarity	0.5654	NPC141612
Remote Similarity	0.5654	NPC17273
Remote Similarity	0.5654	NPC135601
Remote Similarity	0.5652	NPC322433
Remote Similarity	0.5652	NPC355
Remote Similarity	0.5634	NPC329430
Remote Similarity	0.5632	NPC109787
Remote Similarity	0.5629	NPC313981
Remote Similarity	0.5625	NPC192533
Remote Similarity	0.5614	NPC469537
Remote Similarity	0.5613	NPC470544
Remote Similarity	0.5611	NPC225319
Remote Similarity	0.5608	NPC476198
Remote Similarity	0.5603	NPC59677

Drug Structure

NPD7949 OpenBabel08211712032D 42 46 0 0 1 0 0 0 0 0999 V2000 -7.9969 -0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 -2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3489 1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -3.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 0.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 0.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 -3.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 -3.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7230 -0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7557 -2.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -3.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 -2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 -1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 -0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -2.3656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4969 -1.7278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6628 1.6002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 0.3827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4969 -1.7278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -3.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 -2.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4969 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -0.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 38 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 11 28 2 0 0 0 0 12 28 1 0 0 0 0 13 29 2 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 39 1 0 0 0 0 24 39 1 0 0 0 0 25 30 2 0 0 0 0 25 32 1 0 0 0 0 26 34 1 0 0 0 0 26 40 1 0 0 0 0 27 38 1 0 0 0 0 27 41 2 0 0 0 0 28 33 1 0 0 0 0 29 35 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 40 1 0 0 0 0 33 42 2 0 0 0 0 34 17 1 1 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000191
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	219077
ChEBI
CAS Number

Drug Properties

Molecular Weight	605.26
ALogP	-1.2795
MLogP	4.54
XLogP	9.431
HDA	5
HBD	0
Rotatable Bonds	14
TPSA	43.86
RO5 Violation	1