NPASS drugs

Drug Information

Drug ID:	NPD7844
Drug Name:	F-1394
Molecular Formula:	C33H61N3O6
Canonical SMILES:	CCCCCCCCCN(C(=N[C@H]1CCCC[C@@H]1OC(=O)CCN=C([C@@H]1OC(C)(C)OCC1(C)C)O)O)CC(C)(C)C
Standard InCHI:	InChI=1S/C33H61N3O6/c1-9-10-11-12-13-14-17-22-36(23-31(2,3)4)30(39)35-25-18-15-16-19-26(25)41-27(37)20-21-34-29(38)28-32(5,6)24-40-33(7,8)42-28/h25-26,28H,9-24H2,1-8H3,(H,34,38)(H,35,39)/t25-,26-,28-/m0/s1
Standard InCHIKey:	NWLFOBZKYXKBOF-NSVAZKTRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7844

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	70
0.1-0.2	1377
0.2-0.3	15302
0.3-0.4	10911
0.4-0.5	2804
0.5-0.6	370
0.6-0.7	56
0.7-0.8	0
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
Remote Similarity	0.6961	NPC208537
Remote Similarity	0.6961	NPC270005
Remote Similarity	0.6768	NPC476523
Remote Similarity	0.6667	NPC470283
Remote Similarity	0.6471	NPC477728
Remote Similarity	0.6421	NPC86064
Remote Similarity	0.6383	NPC474403
Remote Similarity	0.6346	NPC470284
Remote Similarity	0.6337	NPC155670
Remote Similarity	0.6337	NPC145748
Remote Similarity	0.6337	NPC95478
Remote Similarity	0.6321	NPC328646
Remote Similarity	0.6316	NPC43219
Remote Similarity	0.6303	NPC222481
Remote Similarity	0.6303	NPC470621
Remote Similarity	0.6275	NPC227051
Remote Similarity	0.6228	NPC475918
Remote Similarity	0.6218	NPC259586
Remote Similarity	0.6211	NPC141325
Remote Similarity	0.62	NPC471420
Remote Similarity	0.617	NPC478256
Remote Similarity	0.617	NPC476285
Remote Similarity	0.617	NPC476291
Remote Similarity	0.6162	NPC316807
Remote Similarity	0.6146	NPC138435
Remote Similarity	0.6139	NPC246005
Remote Similarity	0.6129	NPC195165
Remote Similarity	0.6111	NPC145627
Remote Similarity	0.6091	NPC189629
Remote Similarity	0.6087	NPC10897
Remote Similarity	0.6087	NPC325900
Remote Similarity	0.6078	NPC477730
Remote Similarity	0.6064	NPC28348
Remote Similarity	0.6064	NPC193280
Remote Similarity	0.6064	NPC475808
Remote Similarity	0.6064	NPC474298
Remote Similarity	0.6064	NPC314273
Remote Similarity	0.6064	NPC473985
Remote Similarity	0.6064	NPC474299
Remote Similarity	0.6061	NPC314772
Remote Similarity	0.6061	NPC314968
Remote Similarity	0.6038	NPC292345
Remote Similarity	0.6034	NPC59589
Remote Similarity	0.602	NPC476130
Remote Similarity	0.602	NPC476324
Remote Similarity	0.6019	NPC61894
Remote Similarity	0.6019	NPC475603
Remote Similarity	0.6018	NPC188453
Remote Similarity	0.6018	NPC42320
Remote Similarity	0.6016	NPC477237
Remote Similarity	0.6	NPC322449
Remote Similarity	0.6	NPC189854
Remote Similarity	0.6	NPC62845
Remote Similarity	0.6	NPC150557
Remote Similarity	0.6	NPC166242
Remote Similarity	0.6	NPC92874
Remote Similarity	0.5979	NPC476248
Remote Similarity	0.5965	NPC227622
Remote Similarity	0.5946	NPC313821
Remote Similarity	0.5938	NPC477200
Remote Similarity	0.5929	NPC225978
Remote Similarity	0.5929	NPC206711
Remote Similarity	0.5929	NPC255175
Remote Similarity	0.5929	NPC271207
Remote Similarity	0.592	NPC477238
Remote Similarity	0.5913	NPC239705
Remote Similarity	0.5913	NPC314413
Remote Similarity	0.5913	NPC314398
Remote Similarity	0.5882	NPC314466
Remote Similarity	0.5856	NPC330590
Remote Similarity	0.5843	NPC328447
Remote Similarity	0.5842	NPC473984
Remote Similarity	0.5842	NPC474833
Remote Similarity	0.5841	NPC220234
Remote Similarity	0.5833	NPC223174
Remote Similarity	0.5833	NPC327753
Remote Similarity	0.5833	NPC477729
Remote Similarity	0.5833	NPC327486
Remote Similarity	0.5826	NPC477198
Remote Similarity	0.581	NPC253975
Remote Similarity	0.581	NPC192025
Remote Similarity	0.581	NPC125253
Remote Similarity	0.58	NPC472594
Remote Similarity	0.5772	NPC313813
Remote Similarity	0.5763	NPC137453
Remote Similarity	0.5758	NPC472595
Remote Similarity	0.5755	NPC83839
Remote Similarity	0.575	NPC57436
Remote Similarity	0.575	NPC121479
Remote Similarity	0.569	NPC314387
Remote Similarity	0.5688	NPC159369
Remote Similarity	0.5688	NPC474593
Remote Similarity	0.5688	NPC39290
Remote Similarity	0.5688	NPC475801
Remote Similarity	0.5682	NPC313657
Remote Similarity	0.5652	NPC471628
Remote Similarity	0.5652	NPC56298
Remote Similarity	0.5648	NPC470282
Remote Similarity	0.5636	NPC474576
Remote Similarity	0.5625	NPC23454
Remote Similarity	0.5625	NPC471262
Remote Similarity	0.5625	NPC3568
Remote Similarity	0.5625	NPC35269
Remote Similarity	0.5625	NPC256570
Remote Similarity	0.5625	NPC192066
Remote Similarity	0.5625	NPC262312
Remote Similarity	0.5625	NPC94319
Remote Similarity	0.5625	NPC70323
Remote Similarity	0.5625	NPC17290
Remote Similarity	0.561	NPC471202
Remote Similarity	0.561	NPC28224
Remote Similarity	0.561	NPC63191

Drug Structure

NPD7844 OpenBabel08211712032D 44 45 0 0 1 0 0 0 0 0999 V2000 10.3923 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -2.3660 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 -0.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 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 6.9282 -4.0000 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 8.6603 0.0000 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 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 7.7942 -2.5000 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 6.0622 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 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 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 34 1 0 0 0 0 22 36 1 0 0 0 0 23 31 1 0 0 0 0 23 36 1 0 0 0 0 24 32 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 1 0 0 0 26 41 1 6 0 0 0 27 37 2 0 0 0 0 27 41 1 0 0 0 0 28 29 1 1 0 0 0 28 32 1 0 0 0 0 28 42 1 0 0 0 0 29 34 2 3 0 0 0 29 38 1 0 0 0 0 30 35 2 3 0 0 0 30 36 1 0 0 0 0 30 39 1 0 0 0 0 33 40 1 0 0 0 0 33 42 1 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012733
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	595.46
ALogP	-1.5921
MLogP	4.1
XLogP	8.651
HDA	9
HBD	2
Rotatable Bonds	28
TPSA	113.18
RO5 Violation	2