NPASS drugs

Drug Information

Drug ID:	NPD7428
Drug Name:
Molecular Formula:	C30H32BrClN4O2
Canonical SMILES:	CCC(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(C(=O)c1ccc(cc1)Br)CCCN(C)C
Standard InCHI:	InChI=1S/C30H32BrClN4O2/c1-4-27(35(18-8-17-34(2)3)29(37)22-11-13-23(31)14-12-22)28-33-26-19-24(32)15-16-25(26)30(38)36(28)20-21-9-6-5-7-10-21/h5-7,9-16,19,27H,4,8,17-18,20H2,1-3H3
Standard InCHIKey:	PZVLDHUUSWUATQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7428

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	436
0.1-0.2	3664
0.2-0.3	11821
0.3-0.4	11228
0.4-0.5	2991
0.5-0.6	670
0.6-0.7	74
0.7-0.8	6
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	0.7485	NPC300299
Intermediate Similarity	0.7414	NPC84317
Intermediate Similarity	0.7407	NPC207428
Intermediate Similarity	0.733	NPC154478
Intermediate Similarity	0.7246	NPC83214
Intermediate Similarity	0.7	NPC207554
Remote Similarity	0.6978	NPC471130
Remote Similarity	0.6959	NPC2823
Remote Similarity	0.6954	NPC324445
Remote Similarity	0.691	NPC295021
Remote Similarity	0.6868	NPC88970
Remote Similarity	0.6854	NPC117032
Remote Similarity	0.6769	NPC471196
Remote Similarity	0.6769	NPC471195
Remote Similarity	0.6598	NPC21429
Remote Similarity	0.6502	NPC106118
Remote Similarity	0.6494	NPC122553
Remote Similarity	0.6485	NPC257490
Remote Similarity	0.6485	NPC471199
Remote Similarity	0.6471	NPC189116
Remote Similarity	0.6471	NPC138293
Remote Similarity	0.6471	NPC113056
Remote Similarity	0.6468	NPC198401
Remote Similarity	0.6424	NPC161956
Remote Similarity	0.6424	NPC112373
Remote Similarity	0.6424	NPC258531
Remote Similarity	0.6416	NPC162417
Remote Similarity	0.6416	NPC316104
Remote Similarity	0.6392	NPC474041
Remote Similarity	0.6384	NPC471574
Remote Similarity	0.6377	NPC295548
Remote Similarity	0.6364	NPC177684
Remote Similarity	0.6364	NPC291962
Remote Similarity	0.6343	NPC325599
Remote Similarity	0.6318	NPC92803
Remote Similarity	0.6316	NPC225400
Remote Similarity	0.6292	NPC471164
Remote Similarity	0.6289	NPC475607
Remote Similarity	0.6286	NPC471155
Remote Similarity	0.6286	NPC470786
Remote Similarity	0.6286	NPC472538
Remote Similarity	0.6278	NPC136002
Remote Similarity	0.6275	NPC470787
Remote Similarity	0.6275	NPC472539
Remote Similarity	0.6275	NPC472540
Remote Similarity	0.6256	NPC270241
Remote Similarity	0.6256	NPC474081
Remote Similarity	0.6244	NPC472542
Remote Similarity	0.6244	NPC472541
Remote Similarity	0.6238	NPC471191
Remote Similarity	0.6237	NPC475594
Remote Similarity	0.6219	NPC18890
Remote Similarity	0.6218	NPC355
Remote Similarity	0.6215	NPC153980
Remote Similarity	0.6215	NPC6865
Remote Similarity	0.6193	NPC88110
Remote Similarity	0.6175	NPC254798
Remote Similarity	0.617	NPC104345
Remote Similarity	0.617	NPC477887
Remote Similarity	0.6168	NPC72956
Remote Similarity	0.6154	NPC39818
Remote Similarity	0.6142	NPC475761
Remote Similarity	0.614	NPC470702
Remote Similarity	0.614	NPC473218
Remote Similarity	0.6119	NPC141612
Remote Similarity	0.6119	NPC135601
Remote Similarity	0.6119	NPC17273
Remote Similarity	0.6111	NPC470703
Remote Similarity	0.6095	NPC103292
Remote Similarity	0.607	NPC133003
Remote Similarity	0.6065	NPC471194
Remote Similarity	0.6065	NPC471193
Remote Similarity	0.6055	NPC471192
Remote Similarity	0.6045	NPC313352
Remote Similarity	0.6036	NPC179605
Remote Similarity	0.6036	NPC279385
Remote Similarity	0.6029	NPC477004
Remote Similarity	0.6011	NPC130797
Remote Similarity	0.601	NPC14849
Remote Similarity	0.6	NPC248601
Remote Similarity	0.599	NPC469529
Remote Similarity	0.5988	NPC164802
Remote Similarity	0.5955	NPC471197
Remote Similarity	0.5955	NPC244425
Remote Similarity	0.5955	NPC15384
Remote Similarity	0.5952	NPC475914
Remote Similarity	0.5952	NPC153123
Remote Similarity	0.5952	NPC220797
Remote Similarity	0.5952	NPC201266
Remote Similarity	0.5952	NPC474318
Remote Similarity	0.5952	NPC268744
Remote Similarity	0.5949	NPC475248
Remote Similarity	0.5949	NPC63047
Remote Similarity	0.5938	NPC27904
Remote Similarity	0.5934	NPC316202
Remote Similarity	0.5933	NPC134657
Remote Similarity	0.5932	NPC53044
Remote Similarity	0.5931	NPC473815
Remote Similarity	0.5928	NPC288232
Remote Similarity	0.5928	NPC471198
Remote Similarity	0.5926	NPC471132
Remote Similarity	0.5924	NPC13456
Remote Similarity	0.5924	NPC77241
Remote Similarity	0.5924	NPC166209
Remote Similarity	0.5924	NPC269203
Remote Similarity	0.5917	NPC220698
Remote Similarity	0.5909	NPC328611
Remote Similarity	0.59	NPC147298
Remote Similarity	0.59	NPC182057
Remote Similarity	0.59	NPC131450
Remote Similarity	0.5889	NPC267508
Remote Similarity	0.5882	NPC226143
Remote Similarity	0.588	NPC285192
Remote Similarity	0.5879	NPC471743
Remote Similarity	0.5876	NPC316746
Remote Similarity	0.5871	NPC475685
Remote Similarity	0.587	NPC314287
Remote Similarity	0.5869	NPC471617
Remote Similarity	0.5843	NPC40364
Remote Similarity	0.5838	NPC471943
Remote Similarity	0.5833	NPC476341
Remote Similarity	0.5833	NPC16249
Remote Similarity	0.5829	NPC248862
Remote Similarity	0.5825	NPC289776
Remote Similarity	0.5825	NPC191863
Remote Similarity	0.5825	NPC133470
Remote Similarity	0.582	NPC66936
Remote Similarity	0.5813	NPC470205
Remote Similarity	0.5808	NPC318183
Remote Similarity	0.5805	NPC150308
Remote Similarity	0.5797	NPC324091
Remote Similarity	0.5792	NPC130251
Remote Similarity	0.578	NPC268534
Remote Similarity	0.5771	NPC79698
Remote Similarity	0.5765	NPC313449
Remote Similarity	0.5763	NPC209389
Remote Similarity	0.5763	NPC150863
Remote Similarity	0.5761	NPC301760
Remote Similarity	0.5754	NPC325479
Remote Similarity	0.5747	NPC283130
Remote Similarity	0.5747	NPC328683
Remote Similarity	0.5738	NPC469560
Remote Similarity	0.573	NPC314431
Remote Similarity	0.5728	NPC237414
Remote Similarity	0.5714	NPC296163
Remote Similarity	0.5714	NPC286994
Remote Similarity	0.5706	NPC469949
Remote Similarity	0.5694	NPC276430
Remote Similarity	0.5685	NPC2165
Remote Similarity	0.5684	NPC13526
Remote Similarity	0.5684	NPC144691
Remote Similarity	0.5683	NPC220851
Remote Similarity	0.5681	NPC474389
Remote Similarity	0.5674	NPC473322
Remote Similarity	0.5674	NPC313722
Remote Similarity	0.5674	NPC111428
Remote Similarity	0.5673	NPC192209
Remote Similarity	0.5673	NPC473666
Remote Similarity	0.567	NPC222029
Remote Similarity	0.5665	NPC27833
Remote Similarity	0.5657	NPC114637
Remote Similarity	0.5657	NPC254698
Remote Similarity	0.5652	NPC157931
Remote Similarity	0.5652	NPC257851
Remote Similarity	0.565	NPC322433
Remote Similarity	0.5645	NPC238499
Remote Similarity	0.5642	NPC472245
Remote Similarity	0.5642	NPC280807
Remote Similarity	0.5642	NPC9856
Remote Similarity	0.5642	NPC187231
Remote Similarity	0.5641	NPC276085
Remote Similarity	0.5636	NPC172170
Remote Similarity	0.5628	NPC66777
Remote Similarity	0.5628	NPC471762
Remote Similarity	0.5622	NPC267078
Remote Similarity	0.5622	NPC935
Remote Similarity	0.5622	NPC242269
Remote Similarity	0.5614	NPC239357
Remote Similarity	0.5611	NPC255447
Remote Similarity	0.5611	NPC126458
Remote Similarity	0.561	NPC473418
Remote Similarity	0.5605	NPC471663
Remote Similarity	0.5604	NPC307396
Remote Similarity	0.5602	NPC471944

Drug Structure

NPD7428 OpenBabel08211712022D 38 41 0 0 1 0 0 0 0 0999 V2000 1.7321 3.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 1.7321 -3.0000 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 -0.0000 -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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 2.5981 -1.5000 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 -2.5981 1.5000 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 0.8660 -1.5000 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 5.1962 -0.0000 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 -1.7321 0.0000 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 0.8660 1.5000 0.0000 C 0 0 3 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 2.5981 1.5000 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 6.0622 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 2 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 22 29 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 33 1 0 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 28 33 2 0 0 0 0 28 36 1 0 0 0 0 29 35 1 0 0 0 0 29 37 2 0 0 0 0 30 36 1 0 0 0 0 30 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000224
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11261882
ChEBI
CAS Number

Drug Properties

Molecular Weight	594.14
ALogP	-0.031
MLogP	3.88
XLogP	7.708
HDA	6
HBD	0
Rotatable Bonds	16
TPSA	56.22
RO5 Violation	2