NPASS drugs

Drug Information

Drug ID:	NPD6894
Drug Name:	Veledimex
Molecular Formula:	C27H38N2O3
Canonical SMILES:	CCC[C@H](C(C)(C)C)N(C(=O)c1cc(C)cc(c1)C)N=C(c1cccc(c1CC)OC)O
Standard InCHI:	InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1
Standard InCHIKey:	LZWZPGLVHLSWQX-XMMPIXPASA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6894

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	194
0.1-0.2	969
0.2-0.3	2948
0.3-0.4	8572
0.4-0.5	3416
0.5-0.6	10799
0.6-0.7	3958
0.7-0.8	34
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	0.7862	NPC471316
Intermediate Similarity	0.7809	NPC99723
Intermediate Similarity	0.7722	NPC266425
Intermediate Similarity	0.75	NPC470019
Intermediate Similarity	0.7381	NPC290404
Intermediate Similarity	0.7308	NPC222524
Intermediate Similarity	0.7294	NPC161544
Intermediate Similarity	0.7273	NPC135006
Intermediate Similarity	0.7233	NPC218323
Intermediate Similarity	0.7232	NPC153631
Intermediate Similarity	0.7225	NPC58661
Intermediate Similarity	0.7181	NPC283207
Intermediate Similarity	0.7168	NPC119669
Intermediate Similarity	0.716	NPC80928
Intermediate Similarity	0.7135	NPC24228
Intermediate Similarity	0.7128	NPC124626
Intermediate Similarity	0.7118	NPC9373
Intermediate Similarity	0.7089	NPC471315
Intermediate Similarity	0.7089	NPC471314
Intermediate Similarity	0.7076	NPC476444
Intermediate Similarity	0.7047	NPC281629
Intermediate Similarity	0.7045	NPC319320
Intermediate Similarity	0.7045	NPC287757
Intermediate Similarity	0.7044	NPC38964
Intermediate Similarity	0.7037	NPC477259
Intermediate Similarity	0.7037	NPC169387
Intermediate Similarity	0.7035	NPC476151
Intermediate Similarity	0.7035	NPC324081
Intermediate Similarity	0.7033	NPC470324
Intermediate Similarity	0.7016	NPC226708
Intermediate Similarity	0.7006	NPC471670
Intermediate Similarity	0.7006	NPC29647
Intermediate Similarity	0.7	NPC208890
Intermediate Similarity	0.7	NPC297322
Remote Similarity	0.6994	NPC153644
Remote Similarity	0.6988	NPC274876
Remote Similarity	0.6976	NPC82056
Remote Similarity	0.6957	NPC303581
Remote Similarity	0.6957	NPC67978
Remote Similarity	0.6954	NPC477565
Remote Similarity	0.6954	NPC103379
Remote Similarity	0.6951	NPC245395
Remote Similarity	0.6946	NPC281513
Remote Similarity	0.6946	NPC22222
Remote Similarity	0.6943	NPC469816
Remote Similarity	0.6943	NPC469815
Remote Similarity	0.6939	NPC471031
Remote Similarity	0.6939	NPC469689
Remote Similarity	0.6931	NPC116007
Remote Similarity	0.6927	NPC118804
Remote Similarity	0.6923	NPC33011
Remote Similarity	0.6919	NPC185838
Remote Similarity	0.6914	NPC478189
Remote Similarity	0.6909	NPC239134
Remote Similarity	0.6909	NPC164295
Remote Similarity	0.6901	NPC124365
Remote Similarity	0.6899	NPC471308
Remote Similarity	0.6899	NPC53596
Remote Similarity	0.6899	NPC289330
Remote Similarity	0.6899	NPC17388
Remote Similarity	0.6899	NPC160120
Remote Similarity	0.6898	NPC270301
Remote Similarity	0.689	NPC206028
Remote Similarity	0.6886	NPC27394
Remote Similarity	0.6882	NPC1268
Remote Similarity	0.6882	NPC470407
Remote Similarity	0.6882	NPC308267
Remote Similarity	0.6875	NPC123011
Remote Similarity	0.6875	NPC256689
Remote Similarity	0.6872	NPC79328
Remote Similarity	0.6871	NPC470841
Remote Similarity	0.6868	NPC3375
Remote Similarity	0.6868	NPC255607
Remote Similarity	0.6867	NPC183103
Remote Similarity	0.6867	NPC169766
Remote Similarity	0.6864	NPC231572
Remote Similarity	0.6864	NPC150712
Remote Similarity	0.6862	NPC27887
Remote Similarity	0.6857	NPC469539
Remote Similarity	0.6857	NPC469540
Remote Similarity	0.6851	NPC80759
Remote Similarity	0.6851	NPC71205
Remote Similarity	0.6851	NPC79402
Remote Similarity	0.6845	NPC241704
Remote Similarity	0.6842	NPC138438
Remote Similarity	0.6842	NPC908
Remote Similarity	0.6839	NPC179825
Remote Similarity	0.6839	NPC321505
Remote Similarity	0.6839	NPC191376
Remote Similarity	0.6836	NPC275027
Remote Similarity	0.6836	NPC26601
Remote Similarity	0.6835	NPC43275
Remote Similarity	0.6833	NPC221864
Remote Similarity	0.6829	NPC283079
Remote Similarity	0.6826	NPC470406
Remote Similarity	0.6825	NPC298339
Remote Similarity	0.6824	NPC23870
Remote Similarity	0.6821	NPC125924
Remote Similarity	0.6821	NPC477258
Remote Similarity	0.6816	NPC476443
Remote Similarity	0.6816	NPC133817
Remote Similarity	0.6813	NPC1229
Remote Similarity	0.6811	NPC164608
Remote Similarity	0.681	NPC474737
Remote Similarity	0.6809	NPC327005
Remote Similarity	0.6809	NPC121400
Remote Similarity	0.6807	NPC258073
Remote Similarity	0.6805	NPC141934
Remote Similarity	0.68	NPC476571
Remote Similarity	0.68	NPC428
Remote Similarity	0.68	NPC24233
Remote Similarity	0.68	NPC147390
Remote Similarity	0.68	NPC135538
Remote Similarity	0.68	NPC246587
Remote Similarity	0.6798	NPC2295
Remote Similarity	0.6798	NPC477564
Remote Similarity	0.6796	NPC205255
Remote Similarity	0.6796	NPC271388
Remote Similarity	0.6796	NPC235143
Remote Similarity	0.6796	NPC230956
Remote Similarity	0.6796	NPC166014
Remote Similarity	0.6796	NPC119649
Remote Similarity	0.6796	NPC27410
Remote Similarity	0.6793	NPC284842
Remote Similarity	0.6791	NPC207721
Remote Similarity	0.6789	NPC315542
Remote Similarity	0.6788	NPC57552
Remote Similarity	0.6784	NPC477408
Remote Similarity	0.6784	NPC470925
Remote Similarity	0.6782	NPC100573
Remote Similarity	0.6782	NPC260152
Remote Similarity	0.6782	NPC207873
Remote Similarity	0.6776	NPC2770
Remote Similarity	0.6776	NPC39103
Remote Similarity	0.6774	NPC198075
Remote Similarity	0.6774	NPC227683
Remote Similarity	0.6772	NPC32154
Remote Similarity	0.6766	NPC312560
Remote Similarity	0.6766	NPC470160
Remote Similarity	0.6766	NPC251549
Remote Similarity	0.6763	NPC69755
Remote Similarity	0.6763	NPC201297
Remote Similarity	0.6761	NPC478163
Remote Similarity	0.6761	NPC207824
Remote Similarity	0.6761	NPC478018
Remote Similarity	0.6761	NPC60538
Remote Similarity	0.676	NPC127674
Remote Similarity	0.676	NPC295691
Remote Similarity	0.676	NPC207757
Remote Similarity	0.676	NPC110416
Remote Similarity	0.676	NPC184026
Remote Similarity	0.676	NPC276588
Remote Similarity	0.676	NPC39701
Remote Similarity	0.676	NPC278799
Remote Similarity	0.676	NPC5238
Remote Similarity	0.676	NPC469817
Remote Similarity	0.676	NPC172765
Remote Similarity	0.676	NPC204828
Remote Similarity	0.676	NPC189266
Remote Similarity	0.676	NPC54379
Remote Similarity	0.676	NPC193949
Remote Similarity	0.676	NPC2413
Remote Similarity	0.676	NPC249797
Remote Similarity	0.6757	NPC86469
Remote Similarity	0.6757	NPC241055
Remote Similarity	0.6757	NPC66573
Remote Similarity	0.6755	NPC32064
Remote Similarity	0.6754	NPC83511
Remote Similarity	0.6747	NPC470725
Remote Similarity	0.6746	NPC22644
Remote Similarity	0.6743	NPC478019
Remote Similarity	0.6742	NPC18614
Remote Similarity	0.6739	NPC195392
Remote Similarity	0.6725	NPC314682
Remote Similarity	0.6725	NPC477837
Remote Similarity	0.6725	NPC477838
Remote Similarity	0.6724	NPC53016
Remote Similarity	0.6724	NPC163948
Remote Similarity	0.672	NPC21885
Remote Similarity	0.6707	NPC205360
Remote Similarity	0.6706	NPC249899
Remote Similarity	0.6706	NPC64157
Remote Similarity	0.6706	NPC278832
Remote Similarity	0.6705	NPC11056
Remote Similarity	0.6705	NPC300540
Remote Similarity	0.6705	NPC39361
Remote Similarity	0.6703	NPC205421
Remote Similarity	0.6703	NPC474931
Remote Similarity	0.6703	NPC81218
Remote Similarity	0.6703	NPC145832
Remote Similarity	0.6703	NPC158376
Remote Similarity	0.6703	NPC226428
Remote Similarity	0.6703	NPC12053
Remote Similarity	0.6703	NPC306555
Remote Similarity	0.6703	NPC117188
Remote Similarity	0.6702	NPC235194
Remote Similarity	0.6687	NPC470163
Remote Similarity	0.6687	NPC75432
Remote Similarity	0.6687	NPC56332
Remote Similarity	0.6687	NPC470162

Drug Structure

NPD6894 OpenBabel08211710072D 33 34 0 0 1 0 0 0 0 0999 V2000 -3.4641 -1.0000 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 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 1.3660 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 -4.3301 -1.5000 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 -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 -1.7321 -1.0000 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 -6.9282 3.0000 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 -5.1962 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 -6.0622 3.5000 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 -0.8660 0.5000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -4.3301 1.5000 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 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 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 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 7 27 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 32 1 0 0 0 0 24 12 1 6 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 3 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 28 29 1 0 0 0 0 30 33 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	438.29
ALogP	1.8038
MLogP	3.88
XLogP	8.975
HDA	4
HBD	1
Rotatable Bonds	19
TPSA	62.13
RO5 Violation	1