NPASS drugs

Drug Information

Drug ID:	NPD6277
Drug Name:
Molecular Formula:	C25H29FN4O2S
Canonical SMILES:	Fc1ccc2c(c1)c(c[nH]2)CC1CCN(CC1)CCN1c2cccc3c2N(S1(=O)=O)CCC3
Standard InCHI:	InChI=1S/C25H29FN4O2S/c26-21-6-7-23-22(16-21)20(17-27-23)15-18-8-11-28(12-9-18)13-14-29-24-5-1-3-19-4-2-10-30(25(19)24)33(29,31)32/h1,3,5-7,16-18,27H,2,4,8-15H2
Standard InCHIKey:	NZUSTSFFNOEAHE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6277

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	748
0.1-0.2	8213
0.2-0.3	15067
0.3-0.4	3270
0.4-0.5	1367
0.5-0.6	1152
0.6-0.7	765
0.7-0.8	271
0.8-0.85	35
0.85-0.9	2
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	0.8647	NPC280852
High Similarity	0.858	NPC470233
Intermediate Similarity	0.8434	NPC474880
Intermediate Similarity	0.8434	NPC475990
Intermediate Similarity	0.8434	NPC221786
Intermediate Similarity	0.8415	NPC325903
Intermediate Similarity	0.8405	NPC53947
Intermediate Similarity	0.8393	NPC317105
Intermediate Similarity	0.8333	NPC288838
Intermediate Similarity	0.8323	NPC56765
Intermediate Similarity	0.8282	NPC469811
Intermediate Similarity	0.8274	NPC229173
Intermediate Similarity	0.8263	NPC216643
Intermediate Similarity	0.8232	NPC321911
Intermediate Similarity	0.8221	NPC63545
Intermediate Similarity	0.8171	NPC201380
Intermediate Similarity	0.8171	NPC179787
Intermediate Similarity	0.8118	NPC470203
Intermediate Similarity	0.8107	NPC92796
Intermediate Similarity	0.8107	NPC318065
Intermediate Similarity	0.8107	NPC135141
Intermediate Similarity	0.8107	NPC206819
Intermediate Similarity	0.8075	NPC73767
Intermediate Similarity	0.8075	NPC88097
Intermediate Similarity	0.8059	NPC122141
Intermediate Similarity	0.8059	NPC470204
Intermediate Similarity	0.8047	NPC286427
Intermediate Similarity	0.8025	NPC469761
Intermediate Similarity	0.8025	NPC469768
Intermediate Similarity	0.8025	NPC469779
Intermediate Similarity	0.8025	NPC469767
Intermediate Similarity	0.8025	NPC469783
Intermediate Similarity	0.8025	NPC469780
Intermediate Similarity	0.8025	NPC469784
Intermediate Similarity	0.8022	NPC231536
Intermediate Similarity	0.8	NPC96102
Intermediate Similarity	0.8	NPC41257
Intermediate Similarity	0.7989	NPC474897
Intermediate Similarity	0.7975	NPC469766
Intermediate Similarity	0.7965	NPC90723
Intermediate Similarity	0.7963	NPC110126
Intermediate Similarity	0.7953	NPC44773
Intermediate Similarity	0.7953	NPC215584
Intermediate Similarity	0.795	NPC84911
Intermediate Similarity	0.795	NPC105127
Intermediate Similarity	0.7941	NPC236711
Intermediate Similarity	0.7888	NPC29886
Intermediate Similarity	0.7888	NPC261195
Intermediate Similarity	0.7886	NPC194411
Intermediate Similarity	0.7865	NPC59269
Intermediate Similarity	0.7857	NPC40070
Intermediate Similarity	0.7831	NPC314372
Intermediate Similarity	0.7826	NPC198988
Intermediate Similarity	0.7818	NPC190296
Intermediate Similarity	0.7805	NPC279081
Intermediate Similarity	0.7797	NPC477611
Intermediate Similarity	0.7784	NPC143872
Intermediate Similarity	0.7778	NPC325252
Intermediate Similarity	0.7765	NPC200214
Intermediate Similarity	0.7765	NPC68354
Intermediate Similarity	0.7753	NPC275305
Intermediate Similarity	0.7753	NPC37423
Intermediate Similarity	0.7751	NPC105818
Intermediate Similarity	0.7751	NPC24678
Intermediate Similarity	0.7751	NPC33421
Intermediate Similarity	0.775	NPC82295
Intermediate Similarity	0.7747	NPC472294
Intermediate Similarity	0.7738	NPC471957
Intermediate Similarity	0.7738	NPC21605
Intermediate Similarity	0.7738	NPC470111
Intermediate Similarity	0.773	NPC251722
Intermediate Similarity	0.773	NPC314102
Intermediate Similarity	0.7727	NPC63751
Intermediate Similarity	0.7725	NPC159856
Intermediate Similarity	0.7719	NPC476219
Intermediate Similarity	0.7709	NPC474958
Intermediate Similarity	0.7705	NPC99939
Intermediate Similarity	0.7705	NPC308931
Intermediate Similarity	0.7705	NPC15102
Intermediate Similarity	0.7701	NPC225018
Intermediate Similarity	0.7697	NPC59084
Intermediate Similarity	0.7697	NPC115611
Intermediate Similarity	0.7697	NPC230002
Intermediate Similarity	0.7661	NPC73952
Intermediate Similarity	0.7661	NPC469760
Intermediate Similarity	0.7661	NPC25008
Intermediate Similarity	0.7661	NPC469765
Intermediate Similarity	0.7661	NPC259644
Intermediate Similarity	0.7661	NPC469763
Intermediate Similarity	0.7661	NPC469786
Intermediate Similarity	0.7654	NPC471579
Intermediate Similarity	0.7651	NPC63157
Intermediate Similarity	0.7651	NPC473868
Intermediate Similarity	0.764	NPC82331
Intermediate Similarity	0.7632	NPC265576
Intermediate Similarity	0.763	NPC469762
Intermediate Similarity	0.7624	NPC176199
Intermediate Similarity	0.7624	NPC215795
Intermediate Similarity	0.7619	NPC204141
Intermediate Similarity	0.7616	NPC70922
Intermediate Similarity	0.7616	NPC80597
Intermediate Similarity	0.7616	NPC211572
Intermediate Similarity	0.7616	NPC212376
Intermediate Similarity	0.7616	NPC75540
Intermediate Similarity	0.7614	NPC274229
Intermediate Similarity	0.7605	NPC20144
Intermediate Similarity	0.7602	NPC216713
Intermediate Similarity	0.7598	NPC161861
Intermediate Similarity	0.759	NPC2949
Intermediate Similarity	0.7584	NPC97343
Intermediate Similarity	0.7582	NPC16659
Intermediate Similarity	0.7572	NPC469785
Intermediate Similarity	0.7571	NPC49954
Intermediate Similarity	0.7571	NPC474561
Intermediate Similarity	0.7571	NPC160105
Intermediate Similarity	0.7568	NPC94752
Intermediate Similarity	0.7561	NPC218268
Intermediate Similarity	0.7557	NPC21174
Intermediate Similarity	0.7557	NPC271797
Intermediate Similarity	0.7553	NPC315617
Intermediate Similarity	0.7553	NPC316359
Intermediate Similarity	0.7541	NPC307191
Intermediate Similarity	0.7527	NPC265710
Intermediate Similarity	0.7515	NPC470440
Intermediate Similarity	0.7513	NPC326422
Intermediate Similarity	0.75	NPC473362
Intermediate Similarity	0.75	NPC166492
Intermediate Similarity	0.75	NPC478185
Intermediate Similarity	0.75	NPC470823
Intermediate Similarity	0.7487	NPC213629
Intermediate Similarity	0.7486	NPC314919
Intermediate Similarity	0.7485	NPC284635
Intermediate Similarity	0.7473	NPC284775
Intermediate Similarity	0.7473	NPC473380
Intermediate Similarity	0.7473	NPC240088
Intermediate Similarity	0.7471	NPC51054
Intermediate Similarity	0.747	NPC169433
Intermediate Similarity	0.746	NPC314058
Intermediate Similarity	0.746	NPC316018
Intermediate Similarity	0.7459	NPC297034
Intermediate Similarity	0.7458	NPC311276
Intermediate Similarity	0.7458	NPC478184
Intermediate Similarity	0.7458	NPC478182
Intermediate Similarity	0.7449	NPC475288
Intermediate Similarity	0.7447	NPC95783
Intermediate Similarity	0.7444	NPC201634
Intermediate Similarity	0.7443	NPC279918
Intermediate Similarity	0.7438	NPC250361
Intermediate Similarity	0.7436	NPC317701
Intermediate Similarity	0.7433	NPC17059
Intermediate Similarity	0.743	NPC201700
Intermediate Similarity	0.743	NPC317430
Intermediate Similarity	0.7423	NPC475450
Intermediate Similarity	0.7414	NPC34844
Intermediate Similarity	0.7414	NPC476297
Intermediate Similarity	0.741	NPC150259
Intermediate Similarity	0.7405	NPC470205
Intermediate Similarity	0.7403	NPC314603
Intermediate Similarity	0.7403	NPC472123
Intermediate Similarity	0.7401	NPC282231
Intermediate Similarity	0.7394	NPC321708
Intermediate Similarity	0.7386	NPC293487
Intermediate Similarity	0.7378	NPC473930
Intermediate Similarity	0.7376	NPC470731
Intermediate Similarity	0.7374	NPC49217
Intermediate Similarity	0.7374	NPC56233
Intermediate Similarity	0.7366	NPC228835
Intermediate Similarity	0.7366	NPC467063
Intermediate Similarity	0.7362	NPC475428
Intermediate Similarity	0.7362	NPC22079
Intermediate Similarity	0.736	NPC40779
Intermediate Similarity	0.7356	NPC141926
Intermediate Similarity	0.7346	NPC473762
Intermediate Similarity	0.7337	NPC11126
Intermediate Similarity	0.7327	NPC250835
Intermediate Similarity	0.7321	NPC312092
Intermediate Similarity	0.7306	NPC167710
Intermediate Similarity	0.7305	NPC125746
Intermediate Similarity	0.7301	NPC473587
Intermediate Similarity	0.7291	NPC472027
Intermediate Similarity	0.7283	NPC151939
Intermediate Similarity	0.7283	NPC248454
Intermediate Similarity	0.7278	NPC478183
Intermediate Similarity	0.7278	NPC54988
Intermediate Similarity	0.7277	NPC324149
Intermediate Similarity	0.7277	NPC473757
Intermediate Similarity	0.7273	NPC108011
Intermediate Similarity	0.7263	NPC194640
Intermediate Similarity	0.7258	NPC191415
Intermediate Similarity	0.7256	NPC282398
Intermediate Similarity	0.7255	NPC304926
Intermediate Similarity	0.7255	NPC476041
Intermediate Similarity	0.725	NPC46358
Intermediate Similarity	0.7247	NPC131718
Intermediate Similarity	0.7243	NPC213468
Intermediate Similarity	0.7235	NPC476454
Intermediate Similarity	0.7232	NPC469897
Intermediate Similarity	0.7225	NPC476460
Intermediate Similarity	0.7225	NPC477134
Intermediate Similarity	0.7222	NPC280864

Drug Structure

NPD6277 OpenBabel08211709092D 34 39 0 0 0 0 0 0 0 0999 V2000 -1.4519 -4.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 -4.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 -5.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -5.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -3.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 4.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 5.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 1.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 -4.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -0.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 -1.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 2.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 4.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 1.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -5.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 3.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 3.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 3.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1837 4.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 -3.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0457 2.6856 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 5.1930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 0.1462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -2.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -3.5345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -1.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -2.2474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 -2.5564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 24 2 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 30 1 0 0 0 0 11 28 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 19 25 2 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 27 34 1 0 0 0 0 29 33 1 0 0 0 0 30 33 1 0 0 0 0 31 33 2 0 0 0 0 32 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC011410
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	183775
ChEBI
CAS Number

Drug Properties

Molecular Weight	468.20
ALogP	-2.1038
MLogP	3.33
XLogP	3.913
HDA	6
HBD	1
Rotatable Bonds	6
TPSA	68.03
RO5 Violation	0