NPASS drugs

Drug Information

Drug ID:	NPD7546
Drug Name:	TEI-9874
Molecular Formula:	C31H29NO5
Canonical SMILES:	OC(=Nc1ccccc1C(=O)O)Cc1ccc(cc1)Oc1ccc2c(c1)ccc(c2)OC1CCCCC1
Standard InCHI:	InChI=1S/C31H29NO5/c33-30(32-29-9-5-4-8-28(29)31(34)35)18-21-10-14-25(15-11-21)37-27-17-13-22-19-26(16-12-23(22)20-27)36-24-6-2-1-3-7-24/h4-5,8-17,19-20,24H,1-3,6-7,18H2,(H,32,33)(H,34,35)
Standard InCHIKey:	XNTHZBOCPVDIQB-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7546

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	221
0.1-0.2	1131
0.2-0.3	3240
0.3-0.4	8615
0.4-0.5	3065
0.5-0.6	10202
0.6-0.7	4393
0.7-0.8	23
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	0.7735	NPC9475
Intermediate Similarity	0.768	NPC8467
Intermediate Similarity	0.7278	NPC471316
Intermediate Similarity	0.7253	NPC127362
Intermediate Similarity	0.7222	NPC93653
Intermediate Similarity	0.7211	NPC313886
Intermediate Similarity	0.7209	NPC473499
Intermediate Similarity	0.7166	NPC315631
Intermediate Similarity	0.7151	NPC10875
Intermediate Similarity	0.7151	NPC10730
Intermediate Similarity	0.7107	NPC470021
Intermediate Similarity	0.7105	NPC469831
Intermediate Similarity	0.7095	NPC114808
Intermediate Similarity	0.709	NPC283810
Intermediate Similarity	0.709	NPC85613
Intermediate Similarity	0.7072	NPC103250
Intermediate Similarity	0.7068	NPC469829
Intermediate Similarity	0.7067	NPC313327
Intermediate Similarity	0.7065	NPC314861
Intermediate Similarity	0.7056	NPC56635
Intermediate Similarity	0.7047	NPC469830
Intermediate Similarity	0.703	NPC268077
Intermediate Similarity	0.7011	NPC299582
Remote Similarity	0.6983	NPC478189
Remote Similarity	0.6982	NPC470392
Remote Similarity	0.6966	NPC470019
Remote Similarity	0.6939	NPC28510
Remote Similarity	0.6927	NPC46679
Remote Similarity	0.6911	NPC5167
Remote Similarity	0.6897	NPC207971
Remote Similarity	0.6893	NPC121510
Remote Similarity	0.6893	NPC85661
Remote Similarity	0.6893	NPC171882
Remote Similarity	0.6885	NPC469888
Remote Similarity	0.6884	NPC470023
Remote Similarity	0.6878	NPC198160
Remote Similarity	0.6872	NPC161544
Remote Similarity	0.6872	NPC144691
Remote Similarity	0.6866	NPC5374
Remote Similarity	0.6854	NPC315829
Remote Similarity	0.6854	NPC132771
Remote Similarity	0.6853	NPC70340
Remote Similarity	0.6851	NPC261322
Remote Similarity	0.6847	NPC311357
Remote Similarity	0.6845	NPC122235
Remote Similarity	0.6842	NPC169766
Remote Similarity	0.6833	NPC182119
Remote Similarity	0.6828	NPC71205
Remote Similarity	0.6828	NPC195167
Remote Similarity	0.6827	NPC186569
Remote Similarity	0.6827	NPC61731
Remote Similarity	0.6823	NPC98416
Remote Similarity	0.6821	NPC43218
Remote Similarity	0.6814	NPC473460
Remote Similarity	0.6814	NPC159101
Remote Similarity	0.6813	NPC58661
Remote Similarity	0.6813	NPC475890
Remote Similarity	0.6809	NPC261896
Remote Similarity	0.6808	NPC469439
Remote Similarity	0.6806	NPC315406
Remote Similarity	0.68	NPC208522
Remote Similarity	0.6796	NPC16249
Remote Similarity	0.6794	NPC116178
Remote Similarity	0.6791	NPC292863
Remote Similarity	0.6791	NPC184326
Remote Similarity	0.6789	NPC477835
Remote Similarity	0.6788	NPC260118
Remote Similarity	0.6784	NPC203972
Remote Similarity	0.6778	NPC153644
Remote Similarity	0.6776	NPC48671
Remote Similarity	0.6765	NPC15987
Remote Similarity	0.6763	NPC90185
Remote Similarity	0.6762	NPC124658
Remote Similarity	0.6762	NPC227361
Remote Similarity	0.6762	NPC217903
Remote Similarity	0.6762	NPC321166
Remote Similarity	0.6761	NPC476191
Remote Similarity	0.676	NPC290404
Remote Similarity	0.676	NPC306816
Remote Similarity	0.6758	NPC227033
Remote Similarity	0.6757	NPC231862
Remote Similarity	0.6755	NPC137232
Remote Similarity	0.6755	NPC216916
Remote Similarity	0.6755	NPC18380
Remote Similarity	0.6754	NPC168153
Remote Similarity	0.6753	NPC192939
Remote Similarity	0.6753	NPC215747
Remote Similarity	0.6751	NPC477998
Remote Similarity	0.6746	NPC87413
Remote Similarity	0.6742	NPC80928
Remote Similarity	0.674	NPC17101
Remote Similarity	0.674	NPC77903
Remote Similarity	0.6739	NPC44606
Remote Similarity	0.6739	NPC474656
Remote Similarity	0.6737	NPC41689
Remote Similarity	0.6736	NPC265383
Remote Similarity	0.6733	NPC17677
Remote Similarity	0.6722	NPC47152
Remote Similarity	0.672	NPC475983
Remote Similarity	0.672	NPC249070
Remote Similarity	0.672	NPC57105
Remote Similarity	0.6716	NPC108847
Remote Similarity	0.6714	NPC91234
Remote Similarity	0.6712	NPC473187
Remote Similarity	0.6707	NPC264976
Remote Similarity	0.6707	NPC226794
Remote Similarity	0.6706	NPC2596
Remote Similarity	0.6704	NPC473090
Remote Similarity	0.6704	NPC17760
Remote Similarity	0.6704	NPC160378
Remote Similarity	0.6704	NPC470579
Remote Similarity	0.6703	NPC106328
Remote Similarity	0.6703	NPC35150
Remote Similarity	0.6702	NPC476373
Remote Similarity	0.6701	NPC472163
Remote Similarity	0.6701	NPC270301
Remote Similarity	0.6701	NPC8940
Remote Similarity	0.67	NPC471825
Remote Similarity	0.6699	NPC38961
Remote Similarity	0.6699	NPC25961
Remote Similarity	0.6699	NPC470020
Remote Similarity	0.6698	NPC280799
Remote Similarity	0.6697	NPC329631
Remote Similarity	0.6685	NPC241392
Remote Similarity	0.6685	NPC323798
Remote Similarity	0.6685	NPC301949
Remote Similarity	0.6685	NPC207675
Remote Similarity	0.6685	NPC147250
Remote Similarity	0.6685	NPC212699
Remote Similarity	0.6684	NPC28425
Remote Similarity	0.6684	NPC313304
Remote Similarity	0.6684	NPC474814
Remote Similarity	0.6684	NPC112336
Remote Similarity	0.6684	NPC474815
Remote Similarity	0.6684	NPC45943
Remote Similarity	0.6684	NPC132751
Remote Similarity	0.6684	NPC290160
Remote Similarity	0.6683	NPC288759
Remote Similarity	0.6683	NPC100573
Remote Similarity	0.6683	NPC207873
Remote Similarity	0.6683	NPC474077
Remote Similarity	0.6682	NPC30749
Remote Similarity	0.6682	NPC256422
Remote Similarity	0.6667	NPC198075
Remote Similarity	0.6667	NPC476129
Remote Similarity	0.6667	NPC91694
Remote Similarity	0.6667	NPC476212
Remote Similarity	0.6667	NPC235628
Remote Similarity	0.6667	NPC476207
Remote Similarity	0.6667	NPC124626
Remote Similarity	0.6667	NPC476256
Remote Similarity	0.6667	NPC238309
Remote Similarity	0.6667	NPC274640
Remote Similarity	0.6667	NPC300603
Remote Similarity	0.6667	NPC476205
Remote Similarity	0.6667	NPC311936
Remote Similarity	0.6667	NPC475768
Remote Similarity	0.6667	NPC254351
Remote Similarity	0.6667	NPC476257
Remote Similarity	0.6667	NPC259791
Remote Similarity	0.6667	NPC198401
Remote Similarity	0.6667	NPC475844
Remote Similarity	0.6667	NPC220337
Remote Similarity	0.6667	NPC476206
Remote Similarity	0.6651	NPC290227
Remote Similarity	0.6651	NPC298449
Remote Similarity	0.6651	NPC471561
Remote Similarity	0.665	NPC288854
Remote Similarity	0.665	NPC234933
Remote Similarity	0.665	NPC114039
Remote Similarity	0.665	NPC206109
Remote Similarity	0.665	NPC71124
Remote Similarity	0.665	NPC194040
Remote Similarity	0.6649	NPC474591
Remote Similarity	0.6649	NPC55443
Remote Similarity	0.6649	NPC18699
Remote Similarity	0.6649	NPC477836
Remote Similarity	0.6648	NPC133585
Remote Similarity	0.6648	NPC12305
Remote Similarity	0.6635	NPC193238
Remote Similarity	0.6635	NPC305542
Remote Similarity	0.6634	NPC476218
Remote Similarity	0.6634	NPC308895
Remote Similarity	0.6634	NPC108804
Remote Similarity	0.6633	NPC112676
Remote Similarity	0.6633	NPC119579
Remote Similarity	0.6633	NPC296742
Remote Similarity	0.6632	NPC476372
Remote Similarity	0.6632	NPC476371
Remote Similarity	0.6632	NPC476279
Remote Similarity	0.6631	NPC313299
Remote Similarity	0.6631	NPC199737
Remote Similarity	0.6631	NPC55463
Remote Similarity	0.6631	NPC469507
Remote Similarity	0.6631	NPC166116
Remote Similarity	0.663	NPC131766
Remote Similarity	0.663	NPC140133
Remote Similarity	0.663	NPC118033
Remote Similarity	0.663	NPC97662
Remote Similarity	0.6629	NPC173569

Drug Structure

NPD7546 OpenBabel08211712022D 39 43 0 0 0 0 0 0 0 0999 V2000 -10.3923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -4.5000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -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 0.8660 -0.5000 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 -3.4641 -2.0000 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 -6.9282 -2.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 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 -6.0622 -1.5000 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 -8.6603 -2.0000 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 -2.5981 -1.5000 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 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -3.0000 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 -9.5263 -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 0.0000 -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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 24 1 0 0 0 0 7 24 1 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 14 1 0 0 0 0 10 21 2 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 23 2 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 25 2 0 0 0 0 15 25 1 0 0 0 0 16 26 2 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 27 2 0 0 0 0 22 23 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 32 2 3 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 33 38 1 0 0 0 0 35 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014644
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	495.20
ALogP	-2.0852
MLogP	4.21
XLogP	8.486
HDA	4
HBD	2
Rotatable Bonds	10
TPSA	88.35
RO5 Violation	1