NPASS drugs

Drug Information

Drug ID:	NPD7225
Drug Name:	dual Pgp/MRP1 inhibitors (quinazolinones), Xenova
Molecular Formula:	C29H32N4O3
Canonical SMILES:	COc1cc2CN(CCc2cc1OC)CCn1c(nc2c(c1=O)cccc2)c1ccc(cc1)N(C)C
Standard InCHI:	InChI=1S/C29H32N4O3/c1-31(2)23-11-9-20(10-12-23)28-30-25-8-6-5-7-24(25)29(34)33(28)16-15-32-14-13-21-17-26(35-3)27(36-4)18-22(21)19-32/h5-12,17-18H,13-16,19H2,1-4H3
Standard InCHIKey:	HSFNWCVLEHOTNA-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7225

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	381
0.1-0.2	1746
0.2-0.3	8805
0.3-0.4	3606
0.4-0.5	9319
0.5-0.6	5810
0.6-0.7	1159
0.7-0.8	63
0.8-0.85	1
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	0.809	NPC198401
Intermediate Similarity	0.7931	NPC5374
Intermediate Similarity	0.7923	NPC16249
Intermediate Similarity	0.7844	NPC157931
Intermediate Similarity	0.7794	NPC71124
Intermediate Similarity	0.7755	NPC5167
Intermediate Similarity	0.7751	NPC308943
Intermediate Similarity	0.7727	NPC471762
Intermediate Similarity	0.7716	NPC303374
Intermediate Similarity	0.7685	NPC254957
Intermediate Similarity	0.7665	NPC85613
Intermediate Similarity	0.7656	NPC268077
Intermediate Similarity	0.7608	NPC207971
Intermediate Similarity	0.7602	NPC257851
Intermediate Similarity	0.7593	NPC313327
Intermediate Similarity	0.7568	NPC66777
Intermediate Similarity	0.75	NPC55470
Intermediate Similarity	0.7465	NPC100573
Intermediate Similarity	0.7465	NPC207873
Intermediate Similarity	0.7448	NPC93653
Intermediate Similarity	0.7418	NPC222561
Intermediate Similarity	0.7415	NPC92803
Intermediate Similarity	0.7402	NPC18890
Intermediate Similarity	0.7389	NPC116007
Intermediate Similarity	0.7387	NPC285941
Intermediate Similarity	0.7313	NPC283810
Intermediate Similarity	0.7277	NPC473460
Intermediate Similarity	0.7245	NPC299582
Intermediate Similarity	0.722	NPC83511
Intermediate Similarity	0.7215	NPC236668
Intermediate Similarity	0.7192	NPC190461
Intermediate Similarity	0.7188	NPC119669
Intermediate Similarity	0.7188	NPC210434
Intermediate Similarity	0.7182	NPC146976
Intermediate Similarity	0.7182	NPC298449
Intermediate Similarity	0.7143	NPC90185
Intermediate Similarity	0.7143	NPC222524
Intermediate Similarity	0.7136	NPC276674
Intermediate Similarity	0.7136	NPC33902
Intermediate Similarity	0.7131	NPC270515
Intermediate Similarity	0.7129	NPC79213
Intermediate Similarity	0.7128	NPC57512
Intermediate Similarity	0.7123	NPC23080
Intermediate Similarity	0.7123	NPC193906
Intermediate Similarity	0.7123	NPC17677
Intermediate Similarity	0.711	NPC471561
Intermediate Similarity	0.71	NPC253675
Intermediate Similarity	0.71	NPC471604
Intermediate Similarity	0.7087	NPC249405
Intermediate Similarity	0.7075	NPC470021
Intermediate Similarity	0.7074	NPC24019
Intermediate Similarity	0.7071	NPC24954
Intermediate Similarity	0.7071	NPC471130
Intermediate Similarity	0.7062	NPC58661
Intermediate Similarity	0.7061	NPC74575
Intermediate Similarity	0.7056	NPC216816
Intermediate Similarity	0.7056	NPC88970
Intermediate Similarity	0.7035	NPC476569
Intermediate Similarity	0.7023	NPC471489
Intermediate Similarity	0.7018	NPC476436
Intermediate Similarity	0.7013	NPC49547
Intermediate Similarity	0.701	NPC476568
Intermediate Similarity	0.7005	NPC473422
Intermediate Similarity	0.7	NPC470020
Remote Similarity	0.6986	NPC320088
Remote Similarity	0.6979	NPC41501
Remote Similarity	0.6977	NPC127178
Remote Similarity	0.6976	NPC287588
Remote Similarity	0.6974	NPC115588
Remote Similarity	0.6974	NPC476580
Remote Similarity	0.696	NPC220851
Remote Similarity	0.6952	NPC471196
Remote Similarity	0.6952	NPC312531
Remote Similarity	0.6952	NPC471195
Remote Similarity	0.6942	NPC270301
Remote Similarity	0.6937	NPC159815
Remote Similarity	0.6935	NPC135006
Remote Similarity	0.6927	NPC163829
Remote Similarity	0.6927	NPC475147
Remote Similarity	0.6926	NPC278525
Remote Similarity	0.6919	NPC1820
Remote Similarity	0.691	NPC22481
Remote Similarity	0.6908	NPC314659
Remote Similarity	0.6905	NPC169387
Remote Similarity	0.6905	NPC477259
Remote Similarity	0.6905	NPC477186
Remote Similarity	0.6898	NPC25897
Remote Similarity	0.6895	NPC158551
Remote Similarity	0.6892	NPC220241
Remote Similarity	0.6892	NPC295479
Remote Similarity	0.6892	NPC82541
Remote Similarity	0.689	NPC150308
Remote Similarity	0.6889	NPC126556
Remote Similarity	0.688	NPC90875
Remote Similarity	0.688	NPC160113
Remote Similarity	0.688	NPC476220
Remote Similarity	0.6875	NPC179704
Remote Similarity	0.6872	NPC323969
Remote Similarity	0.6872	NPC474904
Remote Similarity	0.6872	NPC208890
Remote Similarity	0.687	NPC470018
Remote Similarity	0.6869	NPC470023
Remote Similarity	0.6867	NPC233334
Remote Similarity	0.6867	NPC476429
Remote Similarity	0.6864	NPC478075
Remote Similarity	0.6863	NPC164608
Remote Similarity	0.6861	NPC10732
Remote Similarity	0.686	NPC197335
Remote Similarity	0.6857	NPC21425
Remote Similarity	0.6856	NPC144691
Remote Similarity	0.6855	NPC132385
Remote Similarity	0.6851	NPC154922
Remote Similarity	0.6851	NPC108342
Remote Similarity	0.6838	NPC329631
Remote Similarity	0.6832	NPC306669
Remote Similarity	0.683	NPC268223
Remote Similarity	0.6822	NPC470022
Remote Similarity	0.6822	NPC182907
Remote Similarity	0.6822	NPC189903
Remote Similarity	0.6818	NPC261388
Remote Similarity	0.6816	NPC471532
Remote Similarity	0.6816	NPC153631
Remote Similarity	0.6814	NPC66573
Remote Similarity	0.6808	NPC195268
Remote Similarity	0.6808	NPC133140
Remote Similarity	0.6806	NPC100863
Remote Similarity	0.6804	NPC41216
Remote Similarity	0.6804	NPC295548
Remote Similarity	0.6802	NPC191489
Remote Similarity	0.6802	NPC475133
Remote Similarity	0.6792	NPC208522
Remote Similarity	0.6792	NPC473569
Remote Similarity	0.6791	NPC472539
Remote Similarity	0.6791	NPC470787
Remote Similarity	0.6791	NPC472540
Remote Similarity	0.6787	NPC471155
Remote Similarity	0.678	NPC312872
Remote Similarity	0.6774	NPC476582
Remote Similarity	0.6774	NPC476578
Remote Similarity	0.6774	NPC4071
Remote Similarity	0.6771	NPC290689
Remote Similarity	0.6769	NPC470019
Remote Similarity	0.6765	NPC476258
Remote Similarity	0.6765	NPC304837
Remote Similarity	0.6763	NPC474041
Remote Similarity	0.6762	NPC476202
Remote Similarity	0.6759	NPC472542
Remote Similarity	0.6759	NPC472541
Remote Similarity	0.6757	NPC270241
Remote Similarity	0.6745	NPC124626
Remote Similarity	0.6743	NPC138830
Remote Similarity	0.6742	NPC225400
Remote Similarity	0.674	NPC15384
Remote Similarity	0.674	NPC471197
Remote Similarity	0.674	NPC244425
Remote Similarity	0.6739	NPC280272
Remote Similarity	0.6734	NPC93593
Remote Similarity	0.6732	NPC241055
Remote Similarity	0.6732	NPC307640
Remote Similarity	0.6731	NPC32064
Remote Similarity	0.673	NPC87391
Remote Similarity	0.6728	NPC234933
Remote Similarity	0.6725	NPC10653
Remote Similarity	0.6725	NPC318525
Remote Similarity	0.6723	NPC166722
Remote Similarity	0.6721	NPC67401
Remote Similarity	0.6715	NPC4669
Remote Similarity	0.6714	NPC195538
Remote Similarity	0.6714	NPC45389
Remote Similarity	0.6714	NPC174629
Remote Similarity	0.6713	NPC477258
Remote Similarity	0.6712	NPC472538
Remote Similarity	0.6712	NPC470786
Remote Similarity	0.6711	NPC119722
Remote Similarity	0.6711	NPC195120
Remote Similarity	0.6711	NPC87560
Remote Similarity	0.6711	NPC248601
Remote Similarity	0.6711	NPC182853
Remote Similarity	0.6711	NPC471198
Remote Similarity	0.6708	NPC113455
Remote Similarity	0.6702	NPC314682
Remote Similarity	0.67	NPC247639
Remote Similarity	0.67	NPC25084
Remote Similarity	0.6699	NPC472163
Remote Similarity	0.6698	NPC78284
Remote Similarity	0.6698	NPC473815
Remote Similarity	0.6698	NPC249996
Remote Similarity	0.6697	NPC36229
Remote Similarity	0.6697	NPC212163
Remote Similarity	0.6697	NPC16452
Remote Similarity	0.6697	NPC476581
Remote Similarity	0.6696	NPC471531
Remote Similarity	0.6695	NPC172222
Remote Similarity	0.6693	NPC315634
Remote Similarity	0.6693	NPC88923
Remote Similarity	0.6693	NPC100734
Remote Similarity	0.6683	NPC207721
Remote Similarity	0.6682	NPC24228
Remote Similarity	0.6682	NPC82548
Remote Similarity	0.6682	NPC138083

Drug Structure

NPD7225 OpenBabel08211711362D 36 40 0 0 0 0 0 0 0 0999 V2000 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 3.4641 -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 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 -0.8660 -2.5000 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 -1.7321 -3.0000 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 -3.4641 2.0000 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 -1.7321 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 -5.1962 0.0000 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 -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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -0.0000 -1.0000 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 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 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 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 24 2 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 20 2 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 26 1 0 0 0 0 18 22 2 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 30 2 0 0 0 0 28 33 1 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003072
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	484.25
ALogP	-0.1707
MLogP	3.88
XLogP	4.748
HDA	5
HBD	0
Rotatable Bonds	11
TPSA	57.61
RO5 Violation	0