NPASS drugs

Drug Information

Drug ID:	NPD6790
Drug Name:	SCIO-323
Molecular Formula:	C27H30FN3O4
Canonical SMILES:	COc1cc2n(C)cc(c2cc1C(=O)N1CCC(CC1)Cc1ccc(cc1)F)C(=O)C(=O)N(C)C
Standard InCHI:	InChI=1S/C27H30FN3O4/c1-29(2)27(34)25(32)22-16-30(3)23-15-24(35-4)21(14-20(22)23)26(33)31-11-9-18(10-12-31)13-17-5-7-19(28)8-6-17/h5-8,14-16,18H,9-13H2,1-4H3
Standard InCHIKey:	JBNWDYGOTHQHOZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6790

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	484
0.1-0.2	2499
0.2-0.3	9476
0.3-0.4	3830
0.4-0.5	10514
0.5-0.6	2527
0.6-0.7	1273
0.7-0.8	277
0.8-0.85	10
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	0.819	NPC101350
Intermediate Similarity	0.8147	NPC235685
Intermediate Similarity	0.8142	NPC122436
Intermediate Similarity	0.8067	NPC270515
Intermediate Similarity	0.8045	NPC174758
Intermediate Similarity	0.8036	NPC169402
Intermediate Similarity	0.8035	NPC74575
Intermediate Similarity	0.8018	NPC310211
Intermediate Similarity	0.8018	NPC308137
Intermediate Similarity	0.8009	NPC470020
Intermediate Similarity	0.7992	NPC91868
Intermediate Similarity	0.7992	NPC63971
Intermediate Similarity	0.7991	NPC470018
Intermediate Similarity	0.7983	NPC253675
Intermediate Similarity	0.7982	NPC322482
Intermediate Similarity	0.7974	NPC49547
Intermediate Similarity	0.7974	NPC198503
Intermediate Similarity	0.7964	NPC174672
Intermediate Similarity	0.7946	NPC116238
Intermediate Similarity	0.7936	NPC295898
Intermediate Similarity	0.793	NPC150239
Intermediate Similarity	0.7922	NPC471762
Intermediate Similarity	0.7857	NPC264176
Intermediate Similarity	0.7854	NPC260434
Intermediate Similarity	0.7851	NPC137353
Intermediate Similarity	0.7851	NPC323969
Intermediate Similarity	0.7851	NPC174760
Intermediate Similarity	0.7841	NPC247803
Intermediate Similarity	0.7841	NPC46561
Intermediate Similarity	0.7839	NPC470022
Intermediate Similarity	0.7832	NPC274982
Intermediate Similarity	0.7812	NPC146418
Intermediate Similarity	0.7797	NPC305984
Intermediate Similarity	0.7797	NPC470017
Intermediate Similarity	0.7793	NPC4687
Intermediate Similarity	0.7793	NPC249583
Intermediate Similarity	0.7783	NPC210434
Intermediate Similarity	0.7782	NPC72905
Intermediate Similarity	0.7768	NPC66777
Intermediate Similarity	0.7768	NPC194740
Intermediate Similarity	0.7743	NPC236668
Intermediate Similarity	0.7735	NPC24019
Intermediate Similarity	0.7731	NPC166722
Intermediate Similarity	0.7725	NPC478078
Intermediate Similarity	0.7722	NPC473187
Intermediate Similarity	0.7718	NPC208522
Intermediate Similarity	0.7714	NPC244543
Intermediate Similarity	0.7712	NPC22481
Intermediate Similarity	0.7709	NPC146976
Intermediate Similarity	0.7686	NPC473041
Intermediate Similarity	0.768	NPC132385
Intermediate Similarity	0.766	NPC278525
Intermediate Similarity	0.7655	NPC87413
Intermediate Similarity	0.7647	NPC108342
Intermediate Similarity	0.7615	NPC182907
Intermediate Similarity	0.7615	NPC189903
Intermediate Similarity	0.7603	NPC142385
Intermediate Similarity	0.76	NPC82548
Intermediate Similarity	0.7598	NPC152768
Intermediate Similarity	0.7598	NPC148183
Intermediate Similarity	0.7598	NPC3207
Intermediate Similarity	0.7586	NPC60621
Intermediate Similarity	0.7583	NPC474183
Intermediate Similarity	0.7577	NPC23294
Intermediate Similarity	0.7576	NPC298436
Intermediate Similarity	0.7545	NPC285558
Intermediate Similarity	0.7542	NPC472061
Intermediate Similarity	0.7533	NPC303951
Intermediate Similarity	0.7531	NPC90875
Intermediate Similarity	0.7521	NPC196718
Intermediate Similarity	0.7521	NPC102593
Intermediate Similarity	0.7521	NPC233334
Intermediate Similarity	0.75	NPC157931
Intermediate Similarity	0.75	NPC220337
Intermediate Similarity	0.749	NPC329631
Intermediate Similarity	0.7479	NPC216612
Intermediate Similarity	0.7469	NPC6786
Intermediate Similarity	0.7469	NPC184680
Intermediate Similarity	0.7468	NPC14686
Intermediate Similarity	0.7457	NPC303658
Intermediate Similarity	0.7456	NPC269367
Intermediate Similarity	0.7449	NPC119134
Intermediate Similarity	0.7449	NPC210296
Intermediate Similarity	0.7446	NPC170114
Intermediate Similarity	0.7445	NPC287208
Intermediate Similarity	0.7445	NPC86834
Intermediate Similarity	0.7445	NPC39679
Intermediate Similarity	0.7445	NPC210828
Intermediate Similarity	0.744	NPC53534
Intermediate Similarity	0.744	NPC478083
Intermediate Similarity	0.7438	NPC470784
Intermediate Similarity	0.7438	NPC470785
Intermediate Similarity	0.7429	NPC124313
Intermediate Similarity	0.7429	NPC78609
Intermediate Similarity	0.7425	NPC208084
Intermediate Similarity	0.7425	NPC269270
Intermediate Similarity	0.7422	NPC53144
Intermediate Similarity	0.7418	NPC84164
Intermediate Similarity	0.7418	NPC207283
Intermediate Similarity	0.7417	NPC172222
Intermediate Similarity	0.7415	NPC21638
Intermediate Similarity	0.7415	NPC97746
Intermediate Similarity	0.7403	NPC470549
Intermediate Similarity	0.7398	NPC475666
Intermediate Similarity	0.7395	NPC311906
Intermediate Similarity	0.7395	NPC246381
Intermediate Similarity	0.7393	NPC128115
Intermediate Similarity	0.7391	NPC472098
Intermediate Similarity	0.7389	NPC16452
Intermediate Similarity	0.7389	NPC36229
Intermediate Similarity	0.7389	NPC476581
Intermediate Similarity	0.738	NPC471304
Intermediate Similarity	0.738	NPC11464
Intermediate Similarity	0.7377	NPC148889
Intermediate Similarity	0.7366	NPC11017
Intermediate Similarity	0.7366	NPC329747
Intermediate Similarity	0.7358	NPC81939
Intermediate Similarity	0.7357	NPC45190
Intermediate Similarity	0.7357	NPC300156
Intermediate Similarity	0.7345	NPC200836
Intermediate Similarity	0.7344	NPC141053
Intermediate Similarity	0.7333	NPC232727
Intermediate Similarity	0.7333	NPC152620
Intermediate Similarity	0.7331	NPC303374
Intermediate Similarity	0.7328	NPC16066
Intermediate Similarity	0.7328	NPC237740
Intermediate Similarity	0.7325	NPC183777
Intermediate Similarity	0.7319	NPC472099
Intermediate Similarity	0.7317	NPC15406
Intermediate Similarity	0.7316	NPC53069
Intermediate Similarity	0.7316	NPC202768
Intermediate Similarity	0.7316	NPC296482
Intermediate Similarity	0.7314	NPC39370
Intermediate Similarity	0.7309	NPC134637
Intermediate Similarity	0.7308	NPC96321
Intermediate Similarity	0.7308	NPC264285
Intermediate Similarity	0.7306	NPC99891
Intermediate Similarity	0.7304	NPC167860
Intermediate Similarity	0.7304	NPC123976
Intermediate Similarity	0.7303	NPC473186
Intermediate Similarity	0.7296	NPC322064
Intermediate Similarity	0.7293	NPC470931
Intermediate Similarity	0.7288	NPC280799
Intermediate Similarity	0.7285	NPC56170
Intermediate Similarity	0.7284	NPC477549
Intermediate Similarity	0.728	NPC133609
Intermediate Similarity	0.728	NPC67401
Intermediate Similarity	0.728	NPC183537
Intermediate Similarity	0.7277	NPC72211
Intermediate Similarity	0.7273	NPC473105
Intermediate Similarity	0.7269	NPC179287
Intermediate Similarity	0.7269	NPC41216
Intermediate Similarity	0.7265	NPC27041
Intermediate Similarity	0.7261	NPC217176
Intermediate Similarity	0.7257	NPC16352
Intermediate Similarity	0.7257	NPC31930
Intermediate Similarity	0.7251	NPC189079
Intermediate Similarity	0.7249	NPC193238
Intermediate Similarity	0.7244	NPC81535
Intermediate Similarity	0.7238	NPC24370
Intermediate Similarity	0.7238	NPC319232
Intermediate Similarity	0.7237	NPC327592
Intermediate Similarity	0.7234	NPC23614
Intermediate Similarity	0.7234	NPC100079
Intermediate Similarity	0.7232	NPC243834
Intermediate Similarity	0.7232	NPC70956
Intermediate Similarity	0.7229	NPC161801
Intermediate Similarity	0.7229	NPC85273
Intermediate Similarity	0.7222	NPC330009
Intermediate Similarity	0.7211	NPC77878
Intermediate Similarity	0.7208	NPC257851
Intermediate Similarity	0.7205	NPC317373
Intermediate Similarity	0.7205	NPC258048
Intermediate Similarity	0.7203	NPC17565
Intermediate Similarity	0.7203	NPC288987
Intermediate Similarity	0.7198	NPC208284
Intermediate Similarity	0.7195	NPC475816
Intermediate Similarity	0.7189	NPC178858
Intermediate Similarity	0.7189	NPC469734
Intermediate Similarity	0.7188	NPC70259
Intermediate Similarity	0.7185	NPC220851
Intermediate Similarity	0.7185	NPC144452
Intermediate Similarity	0.7177	NPC188400
Intermediate Similarity	0.7173	NPC276657
Intermediate Similarity	0.7173	NPC225279
Intermediate Similarity	0.7173	NPC477533
Intermediate Similarity	0.7171	NPC88923
Intermediate Similarity	0.7171	NPC26543
Intermediate Similarity	0.7171	NPC100734
Intermediate Similarity	0.7171	NPC315634
Intermediate Similarity	0.7169	NPC282103
Intermediate Similarity	0.7168	NPC4071
Intermediate Similarity	0.7168	NPC476582
Intermediate Similarity	0.7168	NPC476578
Intermediate Similarity	0.7167	NPC112206
Intermediate Similarity	0.7167	NPC171409
Intermediate Similarity	0.7167	NPC474428
Intermediate Similarity	0.7167	NPC96405
Intermediate Similarity	0.7167	NPC110182
Intermediate Similarity	0.7167	NPC202605

Drug Structure

NPD6790 OpenBabel08211710072D 35 38 0 0 0 0 0 0 0 0999 V2000 -0.1141 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -3.8309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 -2.7111 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 -4.2072 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -3.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 35 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 31 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 23 30 1 0 0 0 0 24 35 1 0 0 0 0 25 27 1 0 0 0 0 25 32 2 0 0 0 0 26 31 1 0 0 0 0 26 33 2 0 0 0 0 27 29 1 0 0 0 0 27 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002432
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	479.22
ALogP	-1.3231
MLogP	3.55
XLogP	3.778
HDA	6
HBD	0
Rotatable Bonds	13
TPSA	71.85
RO5 Violation	0