NPASS drugs

Drug Information

Drug ID:	NPD5932
Drug Name:	Iti-007
Molecular Formula:	C24H28FN3O
Canonical SMILES:	Fc1ccc(cc1)C(=O)CCCN1CCC2C(C1)c1cccc3c1N2CCN3C
Standard InCHI:	InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3
Standard InCHIKey:	HOIIHACBCFLJET-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5932

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	270
0.1-0.2	1663
0.2-0.3	7932
0.3-0.4	12845
0.4-0.5	5900
0.5-0.6	1825
0.6-0.7	416
0.7-0.8	39
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	0.7714	NPC257490
Intermediate Similarity	0.7698	NPC226143
Intermediate Similarity	0.7571	NPC291962
Intermediate Similarity	0.7571	NPC177684
Intermediate Similarity	0.7561	NPC472118
Intermediate Similarity	0.7518	NPC258531
Intermediate Similarity	0.7518	NPC112373
Intermediate Similarity	0.7518	NPC161956
Intermediate Similarity	0.7469	NPC469741
Intermediate Similarity	0.7465	NPC475915
Intermediate Similarity	0.7413	NPC268534
Intermediate Similarity	0.7351	NPC471123
Intermediate Similarity	0.7333	NPC162417
Intermediate Similarity	0.7333	NPC316104
Intermediate Similarity	0.7315	NPC53044
Intermediate Similarity	0.7273	NPC471574
Intermediate Similarity	0.7255	NPC469560
Intermediate Similarity	0.723	NPC209389
Intermediate Similarity	0.7208	NPC130251
Intermediate Similarity	0.7186	NPC63047
Intermediate Similarity	0.7186	NPC475248
Intermediate Similarity	0.7178	NPC113946
Intermediate Similarity	0.7176	NPC471743
Intermediate Similarity	0.7161	NPC471164
Intermediate Similarity	0.7153	NPC179605
Intermediate Similarity	0.7153	NPC279385
Intermediate Similarity	0.7134	NPC136002
Intermediate Similarity	0.7108	NPC271797
Intermediate Similarity	0.7108	NPC21174
Intermediate Similarity	0.7103	NPC103292
Intermediate Similarity	0.7101	NPC318183
Intermediate Similarity	0.7099	NPC478076
Intermediate Similarity	0.7081	NPC66936
Intermediate Similarity	0.7069	NPC470317
Intermediate Similarity	0.7059	NPC300299
Intermediate Similarity	0.7055	NPC39818
Intermediate Similarity	0.7027	NPC470343
Intermediate Similarity	0.7027	NPC472244
Intermediate Similarity	0.7	NPC150863
Remote Similarity	0.6987	NPC207554
Remote Similarity	0.6987	NPC315051
Remote Similarity	0.6964	NPC472106
Remote Similarity	0.6963	NPC291610
Remote Similarity	0.6959	NPC192533
Remote Similarity	0.6954	NPC472245
Remote Similarity	0.6954	NPC314431
Remote Similarity	0.6954	NPC280807
Remote Similarity	0.6946	NPC472101
Remote Similarity	0.6946	NPC472120
Remote Similarity	0.6946	NPC194881
Remote Similarity	0.6944	NPC272458
Remote Similarity	0.6943	NPC22082
Remote Similarity	0.6943	NPC186284
Remote Similarity	0.6943	NPC301760
Remote Similarity	0.6934	NPC167336
Remote Similarity	0.6933	NPC117032
Remote Similarity	0.6923	NPC214960
Remote Similarity	0.6923	NPC279527
Remote Similarity	0.6909	NPC29285
Remote Similarity	0.6892	NPC254698
Remote Similarity	0.6886	NPC27904
Remote Similarity	0.6867	NPC222029
Remote Similarity	0.6857	NPC286994
Remote Similarity	0.6855	NPC469537
Remote Similarity	0.6854	NPC17273
Remote Similarity	0.6854	NPC135601
Remote Similarity	0.6854	NPC141612
Remote Similarity	0.6852	NPC109787
Remote Similarity	0.6833	NPC313293
Remote Similarity	0.6824	NPC472115
Remote Similarity	0.6824	NPC472114
Remote Similarity	0.6815	NPC83214
Remote Similarity	0.681	NPC473329
Remote Similarity	0.6786	NPC474058
Remote Similarity	0.6786	NPC225319
Remote Similarity	0.6783	NPC57051
Remote Similarity	0.6768	NPC243756
Remote Similarity	0.6768	NPC154602
Remote Similarity	0.6753	NPC473962
Remote Similarity	0.6746	NPC282339
Remote Similarity	0.6746	NPC99632
Remote Similarity	0.6746	NPC472117
Remote Similarity	0.6742	NPC258480
Remote Similarity	0.6739	NPC472116
Remote Similarity	0.673	NPC470301
Remote Similarity	0.6726	NPC276085
Remote Similarity	0.6726	NPC36495
Remote Similarity	0.6726	NPC193410
Remote Similarity	0.6724	NPC470548
Remote Similarity	0.6711	NPC476950
Remote Similarity	0.6708	NPC470822
Remote Similarity	0.6689	NPC79698
Remote Similarity	0.6687	NPC295021
Remote Similarity	0.6686	NPC167724
Remote Similarity	0.6686	NPC309531
Remote Similarity	0.6686	NPC224970
Remote Similarity	0.6686	NPC472102
Remote Similarity	0.6686	NPC248117
Remote Similarity	0.6686	NPC223595
Remote Similarity	0.6685	NPC470205
Remote Similarity	0.6667	NPC251212
Remote Similarity	0.6667	NPC104345
Remote Similarity	0.6667	NPC214626
Remote Similarity	0.6667	NPC139085
Remote Similarity	0.6667	NPC242269
Remote Similarity	0.6667	NPC476425
Remote Similarity	0.6667	NPC61013
Remote Similarity	0.6667	NPC264580
Remote Similarity	0.6667	NPC96901
Remote Similarity	0.6647	NPC176983
Remote Similarity	0.6645	NPC207428
Remote Similarity	0.663	NPC21425
Remote Similarity	0.6626	NPC478039
Remote Similarity	0.6623	NPC187231
Remote Similarity	0.6623	NPC473417
Remote Similarity	0.6613	NPC472542
Remote Similarity	0.6613	NPC472541
Remote Similarity	0.6611	NPC133003
Remote Similarity	0.6609	NPC355
Remote Similarity	0.6609	NPC292265
Remote Similarity	0.6601	NPC478079
Remote Similarity	0.6599	NPC192209
Remote Similarity	0.6596	NPC172170
Remote Similarity	0.6591	NPC476441
Remote Similarity	0.6575	NPC66210
Remote Similarity	0.6573	NPC15840
Remote Similarity	0.6573	NPC73994
Remote Similarity	0.6559	NPC470787
Remote Similarity	0.6559	NPC128244
Remote Similarity	0.6559	NPC472539
Remote Similarity	0.6559	NPC472540
Remote Similarity	0.6557	NPC472112
Remote Similarity	0.6557	NPC324091
Remote Similarity	0.6556	NPC21429
Remote Similarity	0.6554	NPC237188
Remote Similarity	0.6554	NPC474081
Remote Similarity	0.6554	NPC157583
Remote Similarity	0.655	NPC293458
Remote Similarity	0.6543	NPC478040
Remote Similarity	0.6536	NPC252794
Remote Similarity	0.6529	NPC471122
Remote Similarity	0.6527	NPC122106
Remote Similarity	0.6527	NPC285381
Remote Similarity	0.6524	NPC469735
Remote Similarity	0.6522	NPC2823
Remote Similarity	0.6506	NPC144691
Remote Similarity	0.6497	NPC475607
Remote Similarity	0.6486	NPC216550
Remote Similarity	0.6484	NPC478077
Remote Similarity	0.6477	NPC252572
Remote Similarity	0.6477	NPC161861
Remote Similarity	0.6477	NPC177261
Remote Similarity	0.6474	NPC126458
Remote Similarity	0.6474	NPC471124
Remote Similarity	0.6471	NPC123241
Remote Similarity	0.6464	NPC471742
Remote Similarity	0.6461	NPC234987
Remote Similarity	0.6461	NPC83774
Remote Similarity	0.646	NPC472243
Remote Similarity	0.6453	NPC476231
Remote Similarity	0.645	NPC473297
Remote Similarity	0.6446	NPC237649
Remote Similarity	0.6446	NPC300596
Remote Similarity	0.6441	NPC475594
Remote Similarity	0.6438	NPC122553
Remote Similarity	0.6437	NPC182131
Remote Similarity	0.6437	NPC56233
Remote Similarity	0.6429	NPC472107
Remote Similarity	0.6429	NPC476341
Remote Similarity	0.6429	NPC79062
Remote Similarity	0.6425	NPC475094
Remote Similarity	0.6425	NPC475761
Remote Similarity	0.6425	NPC474041
Remote Similarity	0.6424	NPC264589
Remote Similarity	0.6419	NPC313673
Remote Similarity	0.6412	NPC469536
Remote Similarity	0.6409	NPC143533
Remote Similarity	0.6404	NPC203202
Remote Similarity	0.6404	NPC264482
Remote Similarity	0.6402	NPC20144
Remote Similarity	0.6402	NPC314186
Remote Similarity	0.6398	NPC472113
Remote Similarity	0.6395	NPC315368
Remote Similarity	0.6395	NPC201424
Remote Similarity	0.6392	NPC478075
Remote Similarity	0.6391	NPC200743
Remote Similarity	0.6389	NPC61011
Remote Similarity	0.6374	NPC467063
Remote Similarity	0.6374	NPC477887
Remote Similarity	0.6374	NPC472119
Remote Similarity	0.6369	NPC260075
Remote Similarity	0.6369	NPC476326
Remote Similarity	0.6369	NPC206592
Remote Similarity	0.6364	NPC326422
Remote Similarity	0.6359	NPC181928
Remote Similarity	0.6359	NPC472323
Remote Similarity	0.6358	NPC286871
Remote Similarity	0.6354	NPC113626
Remote Similarity	0.6354	NPC191415
Remote Similarity	0.6352	NPC313352

Drug Structure

NPD5932 OpenBabel08211708292D 29 33 0 0 1 0 0 0 0 0999 V2000 0.0003 -2.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 -1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 -0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 2.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 -0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 2.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 2.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 2.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 -1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 -0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 1.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4267 -0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 0.9550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8272 1.4327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8273 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 -0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3269 -1.6675 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.9104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 2.3876 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 6.5984 2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 19 1 0 0 0 0 5 22 2 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	393.22
ALogP	-0.4819
MLogP	3.55
XLogP	3.768
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	26.79
RO5 Violation	0