NPASS drugs

Drug Information

Drug ID:	NPD7316
Drug Name:	RP-64477
Molecular Formula:	C29H42N2O3S
Canonical SMILES:	CCCCCCCCCCOc1ccc(cc1)C(=O)Nc1cc(ccc1SC)C(=NCCCC)O
Standard InCHI:	InChI=1S/C29H42N2O3S/c1-4-6-8-9-10-11-12-13-21-34-25-17-14-23(15-18-25)29(33)31-26-22-24(16-19-27(26)35-3)28(32)30-20-7-5-2/h14-19,22H,4-13,20-21H2,1-3H3,(H,30,32)(H,31,33)
Standard InCHIKey:	OZMWNRSILHTVFV-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7316

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	223
0.1-0.2	1668
0.2-0.3	7624
0.3-0.4	4597
0.4-0.5	8152
0.5-0.6	8160
0.6-0.7	464
0.7-0.8	2
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	0.7255	NPC108847
Intermediate Similarity	0.7216	NPC73280
Remote Similarity	0.6872	NPC299582
Remote Similarity	0.6832	NPC28368
Remote Similarity	0.6804	NPC471741
Remote Similarity	0.6766	NPC9475
Remote Similarity	0.6766	NPC315631
Remote Similarity	0.6751	NPC471652
Remote Similarity	0.6744	NPC473422
Remote Similarity	0.6735	NPC292143
Remote Similarity	0.6735	NPC139506
Remote Similarity	0.6732	NPC235194
Remote Similarity	0.6729	NPC288759
Remote Similarity	0.6703	NPC266425
Remote Similarity	0.6698	NPC41216
Remote Similarity	0.6698	NPC473460
Remote Similarity	0.6697	NPC298449
Remote Similarity	0.6683	NPC283207
Remote Similarity	0.6682	NPC198160
Remote Similarity	0.6667	NPC313112
Remote Similarity	0.6667	NPC241263
Remote Similarity	0.6667	NPC301292
Remote Similarity	0.6651	NPC100573
Remote Similarity	0.6651	NPC475411
Remote Similarity	0.6651	NPC207873
Remote Similarity	0.6649	NPC471316
Remote Similarity	0.6649	NPC144691
Remote Similarity	0.6633	NPC93653
Remote Similarity	0.662	NPC71124
Remote Similarity	0.662	NPC207971
Remote Similarity	0.6612	NPC169766
Remote Similarity	0.6606	NPC222561
Remote Similarity	0.6591	NPC25961
Remote Similarity	0.659	NPC268077
Remote Similarity	0.6575	NPC90185
Remote Similarity	0.6574	NPC15987
Remote Similarity	0.6561	NPC87413
Remote Similarity	0.656	NPC477161
Remote Similarity	0.6557	NPC230313
Remote Similarity	0.6557	NPC243626
Remote Similarity	0.6549	NPC150239
Remote Similarity	0.6542	NPC100863
Remote Similarity	0.654	NPC114039
Remote Similarity	0.654	NPC206109
Remote Similarity	0.6537	NPC283810
Remote Similarity	0.6537	NPC168486
Remote Similarity	0.6537	NPC222592
Remote Similarity	0.6532	NPC116178
Remote Similarity	0.6528	NPC214368
Remote Similarity	0.6514	NPC14339
Remote Similarity	0.6512	NPC5374
Remote Similarity	0.6511	NPC6786
Remote Similarity	0.6509	NPC254957
Remote Similarity	0.6509	NPC471825
Remote Similarity	0.6505	NPC288305
Remote Similarity	0.6505	NPC270301
Remote Similarity	0.6502	NPC217903
Remote Similarity	0.6502	NPC321166
Remote Similarity	0.65	NPC314861
Remote Similarity	0.6494	NPC194740
Remote Similarity	0.6493	NPC1820
Remote Similarity	0.6492	NPC189908
Remote Similarity	0.6492	NPC146370
Remote Similarity	0.6492	NPC9373
Remote Similarity	0.6491	NPC251071
Remote Similarity	0.6491	NPC478141
Remote Similarity	0.6489	NPC313327
Remote Similarity	0.6485	NPC471648
Remote Similarity	0.6479	NPC198401
Remote Similarity	0.6473	NPC50562
Remote Similarity	0.6468	NPC66490
Remote Similarity	0.6465	NPC234933
Remote Similarity	0.6465	NPC231862
Remote Similarity	0.646	NPC247803
Remote Similarity	0.6456	NPC5167
Remote Similarity	0.6455	NPC257266
Remote Similarity	0.6455	NPC249583
Remote Similarity	0.6455	NPC478075
Remote Similarity	0.6455	NPC321428
Remote Similarity	0.6447	NPC198503
Remote Similarity	0.6447	NPC280799
Remote Similarity	0.6445	NPC474059
Remote Similarity	0.6445	NPC45389
Remote Similarity	0.6444	NPC67658
Remote Similarity	0.6435	NPC97746
Remote Similarity	0.6435	NPC122886
Remote Similarity	0.6425	NPC237649
Remote Similarity	0.6425	NPC300596
Remote Similarity	0.6425	NPC257728
Remote Similarity	0.6425	NPC472163
Remote Similarity	0.6422	NPC311357
Remote Similarity	0.6422	NPC66777
Remote Similarity	0.6421	NPC308197
Remote Similarity	0.6419	NPC314948
Remote Similarity	0.6411	NPC315542
Remote Similarity	0.6411	NPC473007
Remote Similarity	0.6409	NPC45190
Remote Similarity	0.6406	NPC17760
Remote Similarity	0.6404	NPC323969
Remote Similarity	0.6396	NPC153365
Remote Similarity	0.6396	NPC477160
Remote Similarity	0.6394	NPC314659
Remote Similarity	0.6394	NPC469831
Remote Similarity	0.6392	NPC161544
Remote Similarity	0.6388	NPC303658
Remote Similarity	0.6385	NPC204970
Remote Similarity	0.6381	NPC262725
Remote Similarity	0.6381	NPC149571
Remote Similarity	0.6381	NPC194040
Remote Similarity	0.638	NPC308943
Remote Similarity	0.638	NPC193238
Remote Similarity	0.638	NPC16249
Remote Similarity	0.638	NPC4687
Remote Similarity	0.6377	NPC85613
Remote Similarity	0.6373	NPC290404
Remote Similarity	0.6368	NPC474688
Remote Similarity	0.6368	NPC254700
Remote Similarity	0.6368	NPC174629
Remote Similarity	0.6364	NPC87714
Remote Similarity	0.6364	NPC469829
Remote Similarity	0.636	NPC168209
Remote Similarity	0.636	NPC475844
Remote Similarity	0.6356	NPC236668
Remote Similarity	0.6355	NPC471778
Remote Similarity	0.6352	NPC274640
Remote Similarity	0.6352	NPC471762
Remote Similarity	0.6351	NPC39679
Remote Similarity	0.6351	NPC329731
Remote Similarity	0.6351	NPC469830
Remote Similarity	0.635	NPC57105
Remote Similarity	0.635	NPC191863
Remote Similarity	0.635	NPC199737
Remote Similarity	0.635	NPC289776
Remote Similarity	0.635	NPC133470
Remote Similarity	0.6346	NPC197335
Remote Similarity	0.6343	NPC478049
Remote Similarity	0.6339	NPC471532
Remote Similarity	0.6338	NPC92803
Remote Similarity	0.6335	NPC472287
Remote Similarity	0.6335	NPC472286
Remote Similarity	0.6335	NPC300156
Remote Similarity	0.6333	NPC138083
Remote Similarity	0.6333	NPC313886
Remote Similarity	0.6332	NPC225279
Remote Similarity	0.6332	NPC174760
Remote Similarity	0.633	NPC307682
Remote Similarity	0.6329	NPC20395
Remote Similarity	0.6329	NPC474815
Remote Similarity	0.6327	NPC146976
Remote Similarity	0.6323	NPC471561
Remote Similarity	0.6321	NPC18890
Remote Similarity	0.6318	NPC135006
Remote Similarity	0.6316	NPC314113
Remote Similarity	0.6311	NPC471743
Remote Similarity	0.6311	NPC308137
Remote Similarity	0.6311	NPC473432
Remote Similarity	0.6311	NPC310211
Remote Similarity	0.6309	NPC157931
Remote Similarity	0.6308	NPC153644
Remote Similarity	0.6308	NPC473004
Remote Similarity	0.6304	NPC329830
Remote Similarity	0.63	NPC471531
Remote Similarity	0.6298	NPC474701
Remote Similarity	0.6295	NPC470020
Remote Similarity	0.6295	NPC269367
Remote Similarity	0.6293	NPC179287
Remote Similarity	0.6293	NPC473449
Remote Similarity	0.6291	NPC473008
Remote Similarity	0.629	NPC163829
Remote Similarity	0.6288	NPC298436
Remote Similarity	0.6286	NPC67401
Remote Similarity	0.6284	NPC218323
Remote Similarity	0.6283	NPC472241
Remote Similarity	0.6281	NPC208522
Remote Similarity	0.6281	NPC287757
Remote Similarity	0.6281	NPC319320
Remote Similarity	0.6277	NPC243633
Remote Similarity	0.6277	NPC144452
Remote Similarity	0.6277	NPC175150
Remote Similarity	0.6274	NPC4910
Remote Similarity	0.6271	NPC477516
Remote Similarity	0.6269	NPC80928
Remote Similarity	0.6267	NPC9894
Remote Similarity	0.6267	NPC218303
Remote Similarity	0.6263	NPC58661
Remote Similarity	0.6263	NPC242933
Remote Similarity	0.6262	NPC22476
Remote Similarity	0.6261	NPC473187
Remote Similarity	0.6261	NPC158551
Remote Similarity	0.6261	NPC472099
Remote Similarity	0.6256	NPC49184
Remote Similarity	0.6256	NPC176113
Remote Similarity	0.6256	NPC242000
Remote Similarity	0.625	NPC41501
Remote Similarity	0.625	NPC51388
Remote Similarity	0.6245	NPC184408
Remote Similarity	0.6245	NPC46561
Remote Similarity	0.6244	NPC126676
Remote Similarity	0.6244	NPC469671
Remote Similarity	0.6239	NPC470481

Drug Structure

NPD7316 OpenBabel08211711362D 37 38 0 0 0 0 0 0 0 0999 V2000 7.7942 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -6.5000 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 6.9282 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 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 3.4641 -2.0000 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 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 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 2.5981 -1.5000 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 2.5981 -3.5000 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 0.0000 -0.0000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 35 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 23 2 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 30 1 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 25 34 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 35 1 0 0 0 0 28 30 2 3 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 33 2 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005076
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	498.29
ALogP	-3.156
MLogP	3.99
XLogP	9.637
HDA	4
HBD	2
Rotatable Bonds	22
TPSA	96.22
RO5 Violation	2