NPASS drugs

Drug Information

Drug ID:	NPD7268
Drug Name:
Molecular Formula:	C29H37N3O3
Canonical SMILES:	CN(CCN([C@H]1COc2ccccc2c2n(C1)c1cc(ccc1c2C1CCCCC1)C(=O)O)C)C
Standard InCHI:	InChI=1S/C29H37N3O3/c1-30(2)15-16-31(3)22-18-32-25-17-21(29(33)34)13-14-23(25)27(20-9-5-4-6-10-20)28(32)24-11-7-8-12-26(24)35-19-22/h7-8,11-14,17,20,22H,4-6,9-10,15-16,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1
Standard InCHIKey:	YQUCBFIQSJVCOR-JOCHJYFZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7268

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	287
0.1-0.2	1339
0.2-0.3	5970
0.3-0.4	6734
0.4-0.5	9838
0.5-0.6	4940
0.6-0.7	1502
0.7-0.8	280
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	0.7926	NPC472098
Intermediate Similarity	0.7851	NPC329631
Intermediate Similarity	0.7838	NPC472099
Intermediate Similarity	0.7818	NPC148183
Intermediate Similarity	0.7818	NPC152768
Intermediate Similarity	0.7763	NPC264176
Intermediate Similarity	0.7644	NPC280799
Intermediate Similarity	0.7626	NPC469589
Intermediate Similarity	0.7615	NPC193238
Intermediate Similarity	0.7607	NPC477590
Intermediate Similarity	0.7607	NPC477585
Intermediate Similarity	0.7607	NPC477586
Intermediate Similarity	0.7607	NPC477588
Intermediate Similarity	0.7564	NPC474183
Intermediate Similarity	0.7562	NPC478083
Intermediate Similarity	0.7557	NPC87413
Intermediate Similarity	0.7534	NPC53344
Intermediate Similarity	0.753	NPC227824
Intermediate Similarity	0.7522	NPC128115
Intermediate Similarity	0.7521	NPC477587
Intermediate Similarity	0.7521	NPC477589
Intermediate Similarity	0.7512	NPC194040
Intermediate Similarity	0.75	NPC473186
Intermediate Similarity	0.7489	NPC472111
Intermediate Similarity	0.7447	NPC6786
Intermediate Similarity	0.7446	NPC194740
Intermediate Similarity	0.7445	NPC174760
Intermediate Similarity	0.7445	NPC150239
Intermediate Similarity	0.7436	NPC39370
Intermediate Similarity	0.7434	NPC184408
Intermediate Similarity	0.7426	NPC477066
Intermediate Similarity	0.7421	NPC287208
Intermediate Similarity	0.7412	NPC198503
Intermediate Similarity	0.7395	NPC478081
Intermediate Similarity	0.7391	NPC21638
Intermediate Similarity	0.7377	NPC478080
Intermediate Similarity	0.7376	NPC321428
Intermediate Similarity	0.7376	NPC4687
Intermediate Similarity	0.7371	NPC274640
Intermediate Similarity	0.7364	NPC291609
Intermediate Similarity	0.7359	NPC319232
Intermediate Similarity	0.7359	NPC24370
Intermediate Similarity	0.7357	NPC473041
Intermediate Similarity	0.7357	NPC96321
Intermediate Similarity	0.7357	NPC303658
Intermediate Similarity	0.7357	NPC247803
Intermediate Similarity	0.7354	NPC470020
Intermediate Similarity	0.7342	NPC470931
Intermediate Similarity	0.7342	NPC39679
Intermediate Similarity	0.7336	NPC60621
Intermediate Similarity	0.733	NPC300156
Intermediate Similarity	0.7322	NPC477067
Intermediate Similarity	0.7322	NPC478082
Intermediate Similarity	0.7322	NPC473540
Intermediate Similarity	0.7322	NPC124300
Intermediate Similarity	0.7321	NPC146418
Intermediate Similarity	0.7313	NPC169402
Intermediate Similarity	0.7309	NPC174672
Intermediate Similarity	0.7308	NPC260434
Intermediate Similarity	0.7308	NPC474688
Intermediate Similarity	0.7306	NPC472435
Intermediate Similarity	0.7304	NPC216612
Intermediate Similarity	0.7304	NPC144452
Intermediate Similarity	0.7302	NPC230403
Intermediate Similarity	0.7301	NPC116238
Intermediate Similarity	0.73	NPC285343
Intermediate Similarity	0.7297	NPC314297
Intermediate Similarity	0.7297	NPC315545
Intermediate Similarity	0.7288	NPC182222
Intermediate Similarity	0.7287	NPC472436
Intermediate Similarity	0.7284	NPC470018
Intermediate Similarity	0.728	NPC475844
Intermediate Similarity	0.7277	NPC269367
Intermediate Similarity	0.7277	NPC474192
Intermediate Similarity	0.7277	NPC49547
Intermediate Similarity	0.7277	NPC475720
Intermediate Similarity	0.7273	NPC295898
Intermediate Similarity	0.7273	NPC17437
Intermediate Similarity	0.7273	NPC322482
Intermediate Similarity	0.7273	NPC161801
Intermediate Similarity	0.7269	NPC3207
Intermediate Similarity	0.7265	NPC329982
Intermediate Similarity	0.7264	NPC90415
Intermediate Similarity	0.7261	NPC208522
Intermediate Similarity	0.7257	NPC473187
Intermediate Similarity	0.7257	NPC471080
Intermediate Similarity	0.7257	NPC39500
Intermediate Similarity	0.7257	NPC469592
Intermediate Similarity	0.7257	NPC151781
Intermediate Similarity	0.7257	NPC316181
Intermediate Similarity	0.7257	NPC478074
Intermediate Similarity	0.7257	NPC74562
Intermediate Similarity	0.7253	NPC34580
Intermediate Similarity	0.7253	NPC257851
Intermediate Similarity	0.7253	NPC118559
Intermediate Similarity	0.7253	NPC124920
Intermediate Similarity	0.7253	NPC304307
Intermediate Similarity	0.7253	NPC74575
Intermediate Similarity	0.7252	NPC313796
Intermediate Similarity	0.7252	NPC314855
Intermediate Similarity	0.7252	NPC315638
Intermediate Similarity	0.7252	NPC472286
Intermediate Similarity	0.7252	NPC472287
Intermediate Similarity	0.7252	NPC313345
Intermediate Similarity	0.7248	NPC102008
Intermediate Similarity	0.7248	NPC474916
Intermediate Similarity	0.7246	NPC284888
Intermediate Similarity	0.7246	NPC220852
Intermediate Similarity	0.7246	NPC323752
Intermediate Similarity	0.7241	NPC473449
Intermediate Similarity	0.724	NPC475774
Intermediate Similarity	0.7237	NPC312645
Intermediate Similarity	0.7231	NPC310618
Intermediate Similarity	0.7222	NPC100547
Intermediate Similarity	0.7222	NPC471762
Intermediate Similarity	0.722	NPC249583
Intermediate Similarity	0.7218	NPC129897
Intermediate Similarity	0.7217	NPC225279
Intermediate Similarity	0.7215	NPC280714
Intermediate Similarity	0.7213	NPC165964
Intermediate Similarity	0.7212	NPC310211
Intermediate Similarity	0.7212	NPC308137
Intermediate Similarity	0.7212	NPC38237
Intermediate Similarity	0.7211	NPC88923
Intermediate Similarity	0.7211	NPC100734
Intermediate Similarity	0.7211	NPC315634
Intermediate Similarity	0.7207	NPC314648
Intermediate Similarity	0.7204	NPC243058
Intermediate Similarity	0.7203	NPC196718
Intermediate Similarity	0.7203	NPC102593
Intermediate Similarity	0.72	NPC314834
Intermediate Similarity	0.72	NPC471304
Intermediate Similarity	0.7198	NPC51388
Intermediate Similarity	0.7198	NPC314633
Intermediate Similarity	0.7195	NPC244543
Intermediate Similarity	0.7193	NPC330009
Intermediate Similarity	0.7193	NPC74969
Intermediate Similarity	0.7193	NPC469928
Intermediate Similarity	0.7191	NPC223409
Intermediate Similarity	0.7191	NPC322135
Intermediate Similarity	0.7191	NPC95240
Intermediate Similarity	0.7189	NPC191489
Intermediate Similarity	0.7188	NPC470280
Intermediate Similarity	0.7184	NPC67401
Intermediate Similarity	0.7179	NPC473185
Intermediate Similarity	0.7179	NPC157931
Intermediate Similarity	0.7179	NPC261251
Intermediate Similarity	0.7178	NPC72905
Intermediate Similarity	0.7175	NPC475841
Intermediate Similarity	0.7175	NPC45190
Intermediate Similarity	0.7175	NPC474145
Intermediate Similarity	0.7174	NPC74360
Intermediate Similarity	0.7173	NPC323198
Intermediate Similarity	0.7173	NPC473105
Intermediate Similarity	0.7172	NPC270515
Intermediate Similarity	0.7171	NPC132385
Intermediate Similarity	0.717	NPC203635
Intermediate Similarity	0.7168	NPC187501
Intermediate Similarity	0.7168	NPC9894
Intermediate Similarity	0.7167	NPC97746
Intermediate Similarity	0.7167	NPC179287
Intermediate Similarity	0.7161	NPC14288
Intermediate Similarity	0.7161	NPC474701
Intermediate Similarity	0.716	NPC469734
Intermediate Similarity	0.7156	NPC245916
Intermediate Similarity	0.7156	NPC174758
Intermediate Similarity	0.7155	NPC15801
Intermediate Similarity	0.7155	NPC184680
Intermediate Similarity	0.7149	NPC16066
Intermediate Similarity	0.7149	NPC477979
Intermediate Similarity	0.7149	NPC118228
Intermediate Similarity	0.7149	NPC284685
Intermediate Similarity	0.7143	NPC323969
Intermediate Similarity	0.7143	NPC132642
Intermediate Similarity	0.7137	NPC148889
Intermediate Similarity	0.7137	NPC214142
Intermediate Similarity	0.7137	NPC474428
Intermediate Similarity	0.7136	NPC282103
Intermediate Similarity	0.7131	NPC321592
Intermediate Similarity	0.7131	NPC54803
Intermediate Similarity	0.713	NPC47059
Intermediate Similarity	0.713	NPC118832
Intermediate Similarity	0.713	NPC469594
Intermediate Similarity	0.713	NPC165349
Intermediate Similarity	0.713	NPC46561
Intermediate Similarity	0.713	NPC329708
Intermediate Similarity	0.713	NPC274291
Intermediate Similarity	0.713	NPC264166
Intermediate Similarity	0.7129	NPC84347
Intermediate Similarity	0.7125	NPC470784
Intermediate Similarity	0.7125	NPC101350
Intermediate Similarity	0.7125	NPC131486
Intermediate Similarity	0.7125	NPC470785
Intermediate Similarity	0.7124	NPC205372
Intermediate Similarity	0.7123	NPC267928
Intermediate Similarity	0.7119	NPC78609
Intermediate Similarity	0.7119	NPC81939
Intermediate Similarity	0.7119	NPC472434
Intermediate Similarity	0.7117	NPC475085
Intermediate Similarity	0.7117	NPC291535

Drug Structure

NPD7268 OpenBabel08211711362D 36 40 0 0 1 0 0 0 0 0999 V2000 -2.4238 4.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 3.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 3.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 -4.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -3.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -2.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 -1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 -2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 3.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8246 -0.0956 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 1.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -2.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 1.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7346 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 3.8159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 2.6310 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 -3.6917 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 -0.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 -0.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 24 2 0 0 0 0 12 26 2 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 27 1 0 0 0 0 21 29 1 0 0 0 0 22 31 1 1 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 32 1 0 0 0 0 26 35 1 0 0 0 0 27 28 2 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 34 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001215
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	49800096
ChEBI
CAS Number

Drug Properties

Molecular Weight	475.28
ALogP	-0.7103
MLogP	3.99
XLogP	5.92
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	57.94
RO5 Violation	1