NPASS drugs

Drug Information

Drug ID:	NPD6919
Drug Name:
Molecular Formula:	C27H43N3O4
Canonical SMILES:	CN[C@@H](C(c1ccccc1)(C)C)C(=N[C@@H](C(C)(C)C)C(=O)N([C@@H](C(C)C)/C=C(/C(=O)O)C)C)O
Standard InCHI:	InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21-,22-/m1/s1
Standard InCHIKey:	CNTMOLDWXSVYKD-PSRNMDMQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6919

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	90
0.1-0.2	586
0.2-0.3	2239
0.3-0.4	9984
0.4-0.5	14110
0.5-0.6	3191
0.6-0.7	530
0.7-0.8	152
0.8-0.85	8
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	0.845	NPC22746
Intermediate Similarity	0.8359	NPC71684
Intermediate Similarity	0.8254	NPC239357
Intermediate Similarity	0.8254	NPC470544
Intermediate Similarity	0.8189	NPC470545
Intermediate Similarity	0.8125	NPC470546
Intermediate Similarity	0.8106	NPC101719
Intermediate Similarity	0.803	NPC222466
Intermediate Similarity	0.7986	NPC132636
Intermediate Similarity	0.7883	NPC246079
Intermediate Similarity	0.7847	NPC311658
Intermediate Similarity	0.782	NPC6975
Intermediate Similarity	0.7803	NPC202521
Intermediate Similarity	0.7795	NPC474584
Intermediate Similarity	0.7742	NPC327481
Intermediate Similarity	0.774	NPC13470
Intermediate Similarity	0.7734	NPC35850
Intermediate Similarity	0.7734	NPC276949
Intermediate Similarity	0.7727	NPC476990
Intermediate Similarity	0.7727	NPC200964
Intermediate Similarity	0.7724	NPC135121
Intermediate Similarity	0.7692	NPC161069
Intermediate Similarity	0.7687	NPC7817
Intermediate Similarity	0.7687	NPC475168
Intermediate Similarity	0.7676	NPC476259
Intermediate Similarity	0.7674	NPC33742
Intermediate Similarity	0.7664	NPC111428
Intermediate Similarity	0.7622	NPC168113
Intermediate Similarity	0.7612	NPC252878
Intermediate Similarity	0.76	NPC469903
Intermediate Similarity	0.7597	NPC189116
Intermediate Similarity	0.7591	NPC319766
Intermediate Similarity	0.7586	NPC313867
Intermediate Similarity	0.7586	NPC477217
Intermediate Similarity	0.7586	NPC316008
Intermediate Similarity	0.7586	NPC201244
Intermediate Similarity	0.7586	NPC5620
Intermediate Similarity	0.7586	NPC315266
Intermediate Similarity	0.7584	NPC473341
Intermediate Similarity	0.7569	NPC468984
Intermediate Similarity	0.7569	NPC176226
Intermediate Similarity	0.7569	NPC197682
Intermediate Similarity	0.7556	NPC46427
Intermediate Similarity	0.7536	NPC473322
Intermediate Similarity	0.7535	NPC471265
Intermediate Similarity	0.7535	NPC471264
Intermediate Similarity	0.7535	NPC68865
Intermediate Similarity	0.7534	NPC81026
Intermediate Similarity	0.7534	NPC314358
Intermediate Similarity	0.7533	NPC470902
Intermediate Similarity	0.7533	NPC39431
Intermediate Similarity	0.7518	NPC477937
Intermediate Similarity	0.7517	NPC314388
Intermediate Similarity	0.7517	NPC315283
Intermediate Similarity	0.75	NPC263493
Intermediate Similarity	0.75	NPC269398
Intermediate Similarity	0.7483	NPC473580
Intermediate Similarity	0.7483	NPC138775
Intermediate Similarity	0.7482	NPC300315
Intermediate Similarity	0.7466	NPC266741
Intermediate Similarity	0.7448	NPC139326
Intermediate Similarity	0.7431	NPC239762
Intermediate Similarity	0.7431	NPC163392
Intermediate Similarity	0.7429	NPC255447
Intermediate Similarity	0.7429	NPC130309
Intermediate Similarity	0.7413	NPC127741
Intermediate Similarity	0.741	NPC469666
Intermediate Similarity	0.7403	NPC469243
Intermediate Similarity	0.7403	NPC469902
Intermediate Similarity	0.7397	NPC476978
Intermediate Similarity	0.7394	NPC141050
Intermediate Similarity	0.7383	NPC2501
Intermediate Similarity	0.7383	NPC129666
Intermediate Similarity	0.7379	NPC469426
Intermediate Similarity	0.7379	NPC469427
Intermediate Similarity	0.7364	NPC319579
Intermediate Similarity	0.7361	NPC77992
Intermediate Similarity	0.736	NPC164859
Intermediate Similarity	0.7329	NPC77905
Intermediate Similarity	0.7324	NPC287401
Intermediate Similarity	0.7313	NPC314992
Intermediate Similarity	0.7308	NPC329011
Intermediate Similarity	0.7293	NPC14672
Intermediate Similarity	0.7293	NPC285926
Intermediate Similarity	0.7293	NPC315276
Intermediate Similarity	0.7293	NPC2265
Intermediate Similarity	0.729	NPC475544
Intermediate Similarity	0.729	NPC114806
Intermediate Similarity	0.7279	NPC52748
Intermediate Similarity	0.7261	NPC223207
Intermediate Similarity	0.7248	NPC145113
Intermediate Similarity	0.7244	NPC67043
Intermediate Similarity	0.7241	NPC178662
Intermediate Similarity	0.7241	NPC470884
Intermediate Similarity	0.7241	NPC92784
Intermediate Similarity	0.7241	NPC98424
Intermediate Similarity	0.7241	NPC476133
Intermediate Similarity	0.7237	NPC122590
Intermediate Similarity	0.7234	NPC200589
Intermediate Similarity	0.723	NPC322878
Intermediate Similarity	0.723	NPC209509
Intermediate Similarity	0.7226	NPC24617
Intermediate Similarity	0.7218	NPC197470
Intermediate Similarity	0.7215	NPC304074
Intermediate Similarity	0.7215	NPC471771
Intermediate Similarity	0.7215	NPC290755
Intermediate Similarity	0.7206	NPC80150
Intermediate Similarity	0.7206	NPC190663
Intermediate Similarity	0.7192	NPC268841
Intermediate Similarity	0.7192	NPC46098
Intermediate Similarity	0.7192	NPC307357
Intermediate Similarity	0.7185	NPC310467
Intermediate Similarity	0.7185	NPC220698
Intermediate Similarity	0.7179	NPC469901
Intermediate Similarity	0.7171	NPC300443
Intermediate Similarity	0.7154	NPC25565
Intermediate Similarity	0.7153	NPC248283
Intermediate Similarity	0.7152	NPC254798
Intermediate Similarity	0.7143	NPC476989
Intermediate Similarity	0.7133	NPC325479
Intermediate Similarity	0.7133	NPC326966
Intermediate Similarity	0.7133	NPC329761
Intermediate Similarity	0.7133	NPC225648
Intermediate Similarity	0.7133	NPC16188
Intermediate Similarity	0.7125	NPC473000
Intermediate Similarity	0.7125	NPC469904
Intermediate Similarity	0.7124	NPC56685
Intermediate Similarity	0.712	NPC12730
Intermediate Similarity	0.7115	NPC1390
Intermediate Similarity	0.7115	NPC469898
Intermediate Similarity	0.7115	NPC62104
Intermediate Similarity	0.7111	NPC169328
Intermediate Similarity	0.7107	NPC61004
Intermediate Similarity	0.7105	NPC324081
Intermediate Similarity	0.7103	NPC314835
Intermediate Similarity	0.7101	NPC160493
Intermediate Similarity	0.7097	NPC475439
Intermediate Similarity	0.7097	NPC473501
Intermediate Similarity	0.7086	NPC471821
Intermediate Similarity	0.7086	NPC105717
Intermediate Similarity	0.7086	NPC471820
Intermediate Similarity	0.7081	NPC274198
Intermediate Similarity	0.7081	NPC198254
Intermediate Similarity	0.7078	NPC473002
Intermediate Similarity	0.707	NPC473003
Intermediate Similarity	0.7059	NPC237420
Intermediate Similarity	0.7055	NPC43755
Intermediate Similarity	0.7054	NPC191215
Intermediate Similarity	0.7054	NPC274089
Intermediate Similarity	0.7054	NPC474973
Intermediate Similarity	0.7054	NPC471447
Intermediate Similarity	0.7054	NPC130898
Intermediate Similarity	0.7054	NPC474804
Intermediate Similarity	0.7051	NPC297145
Intermediate Similarity	0.7051	NPC197743
Intermediate Similarity	0.705	NPC35996
Intermediate Similarity	0.7044	NPC63931
Intermediate Similarity	0.7034	NPC474473
Intermediate Similarity	0.7025	NPC68650
Intermediate Similarity	0.7019	NPC315388
Remote Similarity	0.6992	NPC273814
Remote Similarity	0.6977	NPC143516
Remote Similarity	0.6975	NPC276506
Remote Similarity	0.6975	NPC46009
Remote Similarity	0.6962	NPC471527
Remote Similarity	0.6957	NPC478015
Remote Similarity	0.6957	NPC478014
Remote Similarity	0.6957	NPC27833
Remote Similarity	0.6957	NPC209463
Remote Similarity	0.6957	NPC478016
Remote Similarity	0.6954	NPC314114
Remote Similarity	0.6954	NPC262077
Remote Similarity	0.6953	NPC202613
Remote Similarity	0.695	NPC474479
Remote Similarity	0.6948	NPC233702
Remote Similarity	0.6948	NPC162104
Remote Similarity	0.6943	NPC324850
Remote Similarity	0.6943	NPC326349
Remote Similarity	0.6943	NPC323336
Remote Similarity	0.6937	NPC22883
Remote Similarity	0.6937	NPC210377
Remote Similarity	0.6937	NPC217804
Remote Similarity	0.6937	NPC5719
Remote Similarity	0.6929	NPC175726
Remote Similarity	0.6929	NPC474082
Remote Similarity	0.6923	NPC244509
Remote Similarity	0.6923	NPC45033
Remote Similarity	0.6923	NPC476268
Remote Similarity	0.6914	NPC129486
Remote Similarity	0.6909	NPC469900
Remote Similarity	0.6909	NPC196243
Remote Similarity	0.6905	NPC322598
Remote Similarity	0.6903	NPC261934
Remote Similarity	0.6903	NPC5194
Remote Similarity	0.6903	NPC202198
Remote Similarity	0.6903	NPC286551
Remote Similarity	0.6903	NPC262166
Remote Similarity	0.6899	NPC287757
Remote Similarity	0.6899	NPC319320
Remote Similarity	0.6894	NPC15068

Drug Structure

NPD6919 OpenBabel08211710072D 37 37 0 0 1 0 0 0 0 0999 V2000 -6.0622 1.5000 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 -8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -1.3660 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 -6.0622 -1.5000 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 0.8660 1.5000 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 -0.5000 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 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 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 -6.9282 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 2 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 16 1 6 0 0 0 20 30 1 0 0 0 0 21 23 1 1 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 24 1 1 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 23 29 2 3 0 0 0 23 31 1 0 0 0 0 24 30 1 0 0 0 0 24 32 2 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 28 35 1 0 0 0 0 31 36 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013143
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	473.33
ALogP	2.4209
MLogP	3.66
XLogP	5.898
HDA	7
HBD	3
Rotatable Bonds	24
TPSA	102.23
RO5 Violation	2