NPASS drugs

Drug Information

Drug ID:	NPD4040
Drug Name:	ADL-7445
Molecular Formula:	C20H24N2O3
Canonical SMILES:	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)N
Standard InCHI:	InChI=1S/C20H24N2O3/c21-20-6-5-14(24)18-19(20)7-8-22(10-11-1-2-11)15(20)9-12-3-4-13(23)17(25-18)16(12)19/h3-4,11,15,18,23H,1-2,5-10,21H2/t15-,18+,19+,20-/m1/s1
Standard InCHIKey:	UGMHMJLRYWSMNU-XFWGSAIBSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4040

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	246
0.1-0.2	1146
0.2-0.3	2985
0.3-0.4	8463
0.4-0.5	4901
0.5-0.6	8927
0.6-0.7	3942
0.7-0.8	259
0.8-0.85	15
0.85-0.9	6
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
High Similarity	0.8798	NPC115906
High Similarity	0.8698	NPC201055
High Similarity	0.8698	NPC64576
High Similarity	0.8698	NPC254045
High Similarity	0.8698	NPC151470
High Similarity	0.8556	NPC214629
Intermediate Similarity	0.849	NPC66909
Intermediate Similarity	0.8462	NPC97086
Intermediate Similarity	0.8426	NPC126211
Intermediate Similarity	0.8396	NPC298339
Intermediate Similarity	0.8367	NPC67346
Intermediate Similarity	0.8367	NPC243483
Intermediate Similarity	0.8367	NPC232533
Intermediate Similarity	0.8291	NPC157958
Intermediate Similarity	0.8274	NPC140577
Intermediate Similarity	0.8274	NPC43069
Intermediate Similarity	0.8187	NPC196231
Intermediate Similarity	0.8061	NPC174783
Intermediate Similarity	0.8054	NPC124657
Intermediate Similarity	0.8033	NPC475780
Intermediate Similarity	0.801	NPC305847
Intermediate Similarity	0.7989	NPC329969
Intermediate Similarity	0.7969	NPC302449
Intermediate Similarity	0.7929	NPC279665
Intermediate Similarity	0.791	NPC244191
Intermediate Similarity	0.7889	NPC293624
Intermediate Similarity	0.7861	NPC311781
Intermediate Similarity	0.7723	NPC474427
Intermediate Similarity	0.7713	NPC3375
Intermediate Similarity	0.7713	NPC255607
Intermediate Similarity	0.7676	NPC323443
Intermediate Similarity	0.7676	NPC180756
Intermediate Similarity	0.7662	NPC474432
Intermediate Similarity	0.7662	NPC475713
Intermediate Similarity	0.759	NPC99179
Intermediate Similarity	0.7576	NPC162694
Intermediate Similarity	0.7553	NPC226428
Intermediate Similarity	0.7487	NPC81247
Intermediate Similarity	0.7487	NPC35627
Intermediate Similarity	0.7487	NPC476573
Intermediate Similarity	0.7474	NPC192135
Intermediate Similarity	0.7474	NPC324144
Intermediate Similarity	0.7474	NPC66341
Intermediate Similarity	0.7474	NPC477020
Intermediate Similarity	0.7461	NPC69712
Intermediate Similarity	0.7461	NPC26240
Intermediate Similarity	0.7461	NPC477562
Intermediate Similarity	0.746	NPC166014
Intermediate Similarity	0.746	NPC27410
Intermediate Similarity	0.7448	NPC117188
Intermediate Similarity	0.7448	NPC205421
Intermediate Similarity	0.7448	NPC474931
Intermediate Similarity	0.7448	NPC12053
Intermediate Similarity	0.7448	NPC81218
Intermediate Similarity	0.7448	NPC158376
Intermediate Similarity	0.7448	NPC306555
Intermediate Similarity	0.7448	NPC145832
Intermediate Similarity	0.7435	NPC78222
Intermediate Similarity	0.7435	NPC212794
Intermediate Similarity	0.7435	NPC13504
Intermediate Similarity	0.7435	NPC306843
Intermediate Similarity	0.7435	NPC96603
Intermediate Similarity	0.7435	NPC196447
Intermediate Similarity	0.7435	NPC253043
Intermediate Similarity	0.7435	NPC136508
Intermediate Similarity	0.7435	NPC477563
Intermediate Similarity	0.7424	NPC275132
Intermediate Similarity	0.7391	NPC475747
Intermediate Similarity	0.7387	NPC135772
Intermediate Similarity	0.7382	NPC1229
Intermediate Similarity	0.7374	NPC476574
Intermediate Similarity	0.7374	NPC312918
Intermediate Similarity	0.7374	NPC477561
Intermediate Similarity	0.7374	NPC155442
Intermediate Similarity	0.7368	NPC249274
Intermediate Similarity	0.7368	NPC205167
Intermediate Similarity	0.7366	NPC17677
Intermediate Similarity	0.736	NPC114364
Intermediate Similarity	0.736	NPC294790
Intermediate Similarity	0.736	NPC320223
Intermediate Similarity	0.736	NPC148693
Intermediate Similarity	0.736	NPC118633
Intermediate Similarity	0.7347	NPC128560
Intermediate Similarity	0.7347	NPC477558
Intermediate Similarity	0.7347	NPC199465
Intermediate Similarity	0.7347	NPC229166
Intermediate Similarity	0.7343	NPC471489
Intermediate Similarity	0.7333	NPC11708
Intermediate Similarity	0.7323	NPC474507
Intermediate Similarity	0.731	NPC173416
Intermediate Similarity	0.731	NPC148709
Intermediate Similarity	0.731	NPC476577
Intermediate Similarity	0.7302	NPC147091
Intermediate Similarity	0.7286	NPC476500
Intermediate Similarity	0.7285	NPC470480
Intermediate Similarity	0.7282	NPC152212
Intermediate Similarity	0.7282	NPC118274
Intermediate Similarity	0.7282	NPC168753
Intermediate Similarity	0.7268	NPC298979
Intermediate Similarity	0.7268	NPC33256
Intermediate Similarity	0.725	NPC476575
Intermediate Similarity	0.725	NPC116284
Intermediate Similarity	0.7245	NPC239775
Intermediate Similarity	0.7236	NPC149285
Intermediate Similarity	0.7236	NPC32154
Intermediate Similarity	0.7236	NPC126284
Intermediate Similarity	0.7228	NPC230098
Intermediate Similarity	0.7222	NPC35680
Intermediate Similarity	0.7206	NPC475754
Intermediate Similarity	0.7205	NPC477395
Intermediate Similarity	0.7196	NPC477564
Intermediate Similarity	0.7196	NPC2295
Intermediate Similarity	0.7192	NPC476576
Intermediate Similarity	0.7192	NPC186546
Intermediate Similarity	0.7188	NPC18402
Intermediate Similarity	0.7183	NPC46990
Intermediate Similarity	0.7181	NPC85747
Intermediate Similarity	0.7181	NPC8337
Intermediate Similarity	0.7171	NPC478093
Intermediate Similarity	0.7166	NPC103379
Intermediate Similarity	0.7166	NPC477565
Intermediate Similarity	0.7164	NPC248642
Intermediate Similarity	0.7158	NPC276588
Intermediate Similarity	0.7158	NPC54379
Intermediate Similarity	0.7158	NPC172765
Intermediate Similarity	0.7158	NPC278799
Intermediate Similarity	0.7158	NPC2413
Intermediate Similarity	0.7158	NPC184026
Intermediate Similarity	0.7158	NPC39701
Intermediate Similarity	0.7158	NPC469817
Intermediate Similarity	0.7158	NPC189266
Intermediate Similarity	0.7158	NPC110416
Intermediate Similarity	0.7158	NPC207757
Intermediate Similarity	0.7158	NPC127674
Intermediate Similarity	0.7158	NPC295691
Intermediate Similarity	0.7158	NPC193949
Intermediate Similarity	0.7158	NPC5238
Intermediate Similarity	0.7158	NPC249797
Intermediate Similarity	0.7158	NPC204828
Intermediate Similarity	0.7157	NPC274661
Intermediate Similarity	0.7157	NPC11296
Intermediate Similarity	0.7157	NPC82457
Intermediate Similarity	0.7157	NPC175890
Intermediate Similarity	0.7157	NPC48490
Intermediate Similarity	0.715	NPC474745
Intermediate Similarity	0.715	NPC60186
Intermediate Similarity	0.7143	NPC83198
Intermediate Similarity	0.7143	NPC133011
Intermediate Similarity	0.7143	NPC470324
Intermediate Similarity	0.7143	NPC82285
Intermediate Similarity	0.7143	NPC204908
Intermediate Similarity	0.7136	NPC478091
Intermediate Similarity	0.7136	NPC478092
Intermediate Similarity	0.7136	NPC30182
Intermediate Similarity	0.7136	NPC473589
Intermediate Similarity	0.7136	NPC241704
Intermediate Similarity	0.7129	NPC156576
Intermediate Similarity	0.7123	NPC80472
Intermediate Similarity	0.7122	NPC191132
Intermediate Similarity	0.7122	NPC60295
Intermediate Similarity	0.712	NPC126519
Intermediate Similarity	0.712	NPC203784
Intermediate Similarity	0.712	NPC170503
Intermediate Similarity	0.7107	NPC311991
Intermediate Similarity	0.7107	NPC476751
Intermediate Similarity	0.71	NPC15919
Intermediate Similarity	0.71	NPC474325
Intermediate Similarity	0.7092	NPC210140
Intermediate Similarity	0.7092	NPC284842
Intermediate Similarity	0.709	NPC76213
Intermediate Similarity	0.709	NPC81733
Intermediate Similarity	0.709	NPC277669
Intermediate Similarity	0.709	NPC326316
Intermediate Similarity	0.7087	NPC94499
Intermediate Similarity	0.7083	NPC476572
Intermediate Similarity	0.7081	NPC267414
Intermediate Similarity	0.7081	NPC207239
Intermediate Similarity	0.7079	NPC311973
Intermediate Similarity	0.7079	NPC8836
Intermediate Similarity	0.7079	NPC223690
Intermediate Similarity	0.7079	NPC239824
Intermediate Similarity	0.7079	NPC229373
Intermediate Similarity	0.7079	NPC217748
Intermediate Similarity	0.7079	NPC279228
Intermediate Similarity	0.7079	NPC54654
Intermediate Similarity	0.7079	NPC258657
Intermediate Similarity	0.7079	NPC271013
Intermediate Similarity	0.7079	NPC285931
Intermediate Similarity	0.7079	NPC104196
Intermediate Similarity	0.7079	NPC185639
Intermediate Similarity	0.7079	NPC290582
Intermediate Similarity	0.7079	NPC49075
Intermediate Similarity	0.7079	NPC90998
Intermediate Similarity	0.7079	NPC328155
Intermediate Similarity	0.7079	NPC181796
Intermediate Similarity	0.7079	NPC15414
Intermediate Similarity	0.7079	NPC138083
Intermediate Similarity	0.7079	NPC42663
Intermediate Similarity	0.7079	NPC222661
Intermediate Similarity	0.7079	NPC290005

Drug Structure

NPD4040 OpenBabel08211704332D 28 33 0 0 1 0 0 0 0 0999 V2000 3.4071 1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -2.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 1.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -0.4157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7200 -1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7200 -0.4157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7200 0.4157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -2.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 1.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 -0.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 0.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 1.2138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 -3.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 2 0 0 0 0 15 20 1 6 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 1 0 0 0 18 25 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 6 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012911
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.18
ALogP	-1.6404
MLogP	3.11
XLogP	0.668
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	75.79
RO5 Violation	0