NPASS drugs

Drug Information

Drug ID:	NPD7449
Drug Name:
Molecular Formula:	C30H34FN3O2
Canonical SMILES:	C=CCN1C[C@H](C)N(C[C@H]1C)[C@@H](c1cccc(c1)O)c1cccc(c1)C(=O)N(c1cccc(c1)F)C
Standard InCHI:	InChI=1S/C30H34FN3O2/c1-5-15-33-19-22(3)34(20-21(33)2)29(24-10-7-14-28(35)17-24)23-9-6-11-25(16-23)30(36)32(4)27-13-8-12-26(31)18-27/h5-14,16-18,21-22,29,35H,1,15,19-20H2,2-4H3/t21-,22+,29-/m1/s1
Standard InCHIKey:	LZXRQLIIMYJZDA-UETOGOEVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7449

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	244
0.1-0.2	1123
0.2-0.3	4819
0.3-0.4	7649
0.4-0.5	7130
0.5-0.6	8867
0.6-0.7	1020
0.7-0.8	38
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	0.7614	NPC112336
Intermediate Similarity	0.7614	NPC474814
Intermediate Similarity	0.7572	NPC199737
Intermediate Similarity	0.756	NPC144691
Intermediate Similarity	0.7473	NPC470317
Intermediate Similarity	0.7429	NPC204867
Intermediate Similarity	0.7403	NPC474815
Intermediate Similarity	0.738	NPC92803
Intermediate Similarity	0.7371	NPC133470
Intermediate Similarity	0.7371	NPC289776
Intermediate Similarity	0.7371	NPC191863
Intermediate Similarity	0.7329	NPC257390
Intermediate Similarity	0.7326	NPC313293
Intermediate Similarity	0.7293	NPC471743
Intermediate Similarity	0.7292	NPC5374
Intermediate Similarity	0.7273	NPC18890
Intermediate Similarity	0.7216	NPC93653
Intermediate Similarity	0.7207	NPC33507
Intermediate Similarity	0.715	NPC71124
Intermediate Similarity	0.7143	NPC470548
Intermediate Similarity	0.7127	NPC126676
Intermediate Similarity	0.7127	NPC469671
Intermediate Similarity	0.7121	NPC308943
Intermediate Similarity	0.7085	NPC100573
Intermediate Similarity	0.7085	NPC207873
Intermediate Similarity	0.7081	NPC166169
Intermediate Similarity	0.7072	NPC471778
Intermediate Similarity	0.7055	NPC120251
Intermediate Similarity	0.7053	NPC5630
Intermediate Similarity	0.7047	NPC472540
Intermediate Similarity	0.7047	NPC472539
Intermediate Similarity	0.7047	NPC470787
Intermediate Similarity	0.7037	NPC21425
Intermediate Similarity	0.7033	NPC318183
Intermediate Similarity	0.7031	NPC254957
Intermediate Similarity	0.7024	NPC472243
Intermediate Similarity	0.701	NPC472541
Intermediate Similarity	0.701	NPC472542
Remote Similarity	0.6995	NPC198401
Remote Similarity	0.6989	NPC298320
Remote Similarity	0.6988	NPC473360
Remote Similarity	0.6977	NPC146370
Remote Similarity	0.6975	NPC305717
Remote Similarity	0.6973	NPC256935
Remote Similarity	0.697	NPC207971
Remote Similarity	0.6968	NPC302235
Remote Similarity	0.6961	NPC298449
Remote Similarity	0.6959	NPC170333
Remote Similarity	0.6951	NPC314098
Remote Similarity	0.695	NPC270918
Remote Similarity	0.6944	NPC189116
Remote Similarity	0.6936	NPC254798
Remote Similarity	0.6935	NPC268077
Remote Similarity	0.6923	NPC204156
Remote Similarity	0.6906	NPC471130
Remote Similarity	0.6888	NPC17677
Remote Similarity	0.6885	NPC469915
Remote Similarity	0.6878	NPC55470
Remote Similarity	0.6872	NPC471122
Remote Similarity	0.6868	NPC472114
Remote Similarity	0.6868	NPC472115
Remote Similarity	0.6866	NPC478075
Remote Similarity	0.6866	NPC53344
Remote Similarity	0.6862	NPC73555
Remote Similarity	0.6857	NPC233702
Remote Similarity	0.6853	NPC317727
Remote Similarity	0.6845	NPC322064
Remote Similarity	0.6845	NPC474041
Remote Similarity	0.6842	NPC472241
Remote Similarity	0.6837	NPC316282
Remote Similarity	0.6826	NPC266425
Remote Similarity	0.6825	NPC314659
Remote Similarity	0.6818	NPC138830
Remote Similarity	0.6813	NPC471124
Remote Similarity	0.6811	NPC477185
Remote Similarity	0.6809	NPC85613
Remote Similarity	0.6809	NPC39822
Remote Similarity	0.6796	NPC88970
Remote Similarity	0.6792	NPC226143
Remote Similarity	0.6791	NPC477187
Remote Similarity	0.6789	NPC471742
Remote Similarity	0.6788	NPC471195
Remote Similarity	0.6788	NPC471196
Remote Similarity	0.6784	NPC471489
Remote Similarity	0.6782	NPC222561
Remote Similarity	0.6772	NPC197335
Remote Similarity	0.6766	NPC133156
Remote Similarity	0.6758	NPC139506
Remote Similarity	0.6758	NPC292143
Remote Similarity	0.6757	NPC471648
Remote Similarity	0.6753	NPC203628
Remote Similarity	0.675	NPC15987
Remote Similarity	0.6749	NPC90185
Remote Similarity	0.6749	NPC329567
Remote Similarity	0.6749	NPC330683
Remote Similarity	0.6748	NPC472244
Remote Similarity	0.6748	NPC470343
Remote Similarity	0.6743	NPC315829
Remote Similarity	0.674	NPC27904
Remote Similarity	0.6738	NPC475607
Remote Similarity	0.6737	NPC99723
Remote Similarity	0.6727	NPC150863
Remote Similarity	0.6726	NPC474473
Remote Similarity	0.6725	NPC242933
Remote Similarity	0.6725	NPC315051
Remote Similarity	0.6725	NPC150712
Remote Similarity	0.6724	NPC125852
Remote Similarity	0.6724	NPC472242
Remote Similarity	0.672	NPC222524
Remote Similarity	0.672	NPC271792
Remote Similarity	0.672	NPC307640
Remote Similarity	0.6719	NPC150308
Remote Similarity	0.6719	NPC87391
Remote Similarity	0.6719	NPC276674
Remote Similarity	0.6719	NPC33902
Remote Similarity	0.6705	NPC242000
Remote Similarity	0.6705	NPC308197
Remote Similarity	0.6702	NPC474081
Remote Similarity	0.6702	NPC294951
Remote Similarity	0.6701	NPC45389
Remote Similarity	0.6701	NPC303214
Remote Similarity	0.6701	NPC174629
Remote Similarity	0.67	NPC198160
Remote Similarity	0.6687	NPC314431
Remote Similarity	0.6687	NPC285394
Remote Similarity	0.6687	NPC280807
Remote Similarity	0.6687	NPC472245
Remote Similarity	0.6686	NPC478039
Remote Similarity	0.6685	NPC182131
Remote Similarity	0.6684	NPC475594
Remote Similarity	0.6684	NPC470485
Remote Similarity	0.6667	NPC135006
Remote Similarity	0.6667	NPC297322
Remote Similarity	0.6667	NPC471316
Remote Similarity	0.6667	NPC24228
Remote Similarity	0.6667	NPC90229
Remote Similarity	0.6634	NPC41216
Remote Similarity	0.6633	NPC218733
Remote Similarity	0.6633	NPC204970
Remote Similarity	0.6633	NPC100863
Remote Similarity	0.6633	NPC206109
Remote Similarity	0.6633	NPC114039
Remote Similarity	0.6633	NPC132874
Remote Similarity	0.6633	NPC138615
Remote Similarity	0.6633	NPC265642
Remote Similarity	0.6632	NPC5167
Remote Similarity	0.663	NPC299582
Remote Similarity	0.6629	NPC16188
Remote Similarity	0.6621	NPC477549
Remote Similarity	0.6618	NPC212123
Remote Similarity	0.6612	NPC475983
Remote Similarity	0.6603	NPC38964
Remote Similarity	0.6602	NPC309845
Remote Similarity	0.6598	NPC206186
Remote Similarity	0.6597	NPC327005
Remote Similarity	0.6597	NPC288305
Remote Similarity	0.6597	NPC270301
Remote Similarity	0.6596	NPC159767
Remote Similarity	0.6596	NPC155506
Remote Similarity	0.6596	NPC279871
Remote Similarity	0.6593	NPC103250
Remote Similarity	0.6593	NPC301163
Remote Similarity	0.6591	NPC9373
Remote Similarity	0.6588	NPC475609
Remote Similarity	0.6587	NPC250448
Remote Similarity	0.6587	NPC74562
Remote Similarity	0.6587	NPC151781
Remote Similarity	0.6587	NPC316181
Remote Similarity	0.6587	NPC471741
Remote Similarity	0.6582	NPC470483
Remote Similarity	0.6579	NPC475761
Remote Similarity	0.6578	NPC292265
Remote Similarity	0.6573	NPC241392
Remote Similarity	0.6571	NPC126556
Remote Similarity	0.6567	NPC67904
Remote Similarity	0.6566	NPC146724
Remote Similarity	0.6564	NPC183805
Remote Similarity	0.6564	NPC320088
Remote Similarity	0.656	NPC477516
Remote Similarity	0.6559	NPC471651
Remote Similarity	0.6552	NPC295548
Remote Similarity	0.6552	NPC473460
Remote Similarity	0.655	NPC112937
Remote Similarity	0.6548	NPC473004
Remote Similarity	0.6548	NPC126859
Remote Similarity	0.6548	NPC259665
Remote Similarity	0.6548	NPC89769
Remote Similarity	0.654	NPC82056
Remote Similarity	0.6538	NPC470481
Remote Similarity	0.6538	NPC305542
Remote Similarity	0.6538	NPC470482
Remote Similarity	0.6538	NPC116178
Remote Similarity	0.6538	NPC104345
Remote Similarity	0.6535	NPC232600
Remote Similarity	0.6531	NPC473305
Remote Similarity	0.6531	NPC163961
Remote Similarity	0.6529	NPC253476
Remote Similarity	0.6528	NPC248903
Remote Similarity	0.6527	NPC17374
Remote Similarity	0.6526	NPC285941

Drug Structure

NPD7449 OpenBabel08211712022D 37 40 0 0 1 0 0 0 0 0999 V2000 -3.4641 0.0000 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 1.5000 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 -3.4641 -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 1.7321 3.0000 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 1.7321 -1.0000 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 -1.0000 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 6.0622 1.5000 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 -2.5981 -1.5000 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 0.0000 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 -1.7321 0.0000 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 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 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 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 7.7942 0.5000 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 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 2 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 8.6603 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 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 5 2 0 0 0 0 4 32 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 2 0 0 0 0 12 26 1 0 0 0 0 13 27 2 0 0 0 0 14 28 2 0 0 0 0 15 33 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 24 2 0 0 0 0 17 28 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 2 1 1 0 0 0 21 33 1 0 0 0 0 22 3 1 6 0 0 0 22 34 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 35 1 0 0 0 0 29 23 1 1 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 30 36 2 0 0 0 0 35 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000278
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9826770
ChEBI
CAS Number

Drug Properties

Molecular Weight	487.26
ALogP	0.207
MLogP	4.1
XLogP	6.536
HDA	4
HBD	1
Rotatable Bonds	13
TPSA	47.02
RO5 Violation	1