NPASS drugs

Drug Information

Drug ID:	NPD6943
Drug Name:
Molecular Formula:	C27H49N3O5
Canonical SMILES:	CCCCCCCCCCCCCCCCCCN=c1ccn(c(n1)O)[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO
Standard InCHI:	InChI=1S/C27H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23-18-20-30(27(34)29-23)26-25(33)24(32)22(21-31)35-26/h18,20,22,24-26,31-33H,2-17,19,21H2,1H3,(H,28,29,34)/t22-,24-,25+,26-/m1/s1
Standard InCHIKey:	HQHQCEKUGWOYPS-URBBEOKESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6943

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	45
0.1-0.2	2035
0.2-0.3	18373
0.3-0.4	9171
0.4-0.5	1043
0.5-0.6	169
0.6-0.7	30
0.7-0.8	13
0.8-0.85	8
0.85-0.9	3
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	0.8851	NPC190334
High Similarity	0.8851	NPC62927
High Similarity	0.8506	NPC229249
Intermediate Similarity	0.8229	NPC328914
Intermediate Similarity	0.8211	NPC328779
Intermediate Similarity	0.8191	NPC280946
Intermediate Similarity	0.8191	NPC6166
Intermediate Similarity	0.8191	NPC226769
Intermediate Similarity	0.8132	NPC328806
Intermediate Similarity	0.8105	NPC120887
Intermediate Similarity	0.8105	NPC90240
Intermediate Similarity	0.7895	NPC329384
Intermediate Similarity	0.7717	NPC43246
Intermediate Similarity	0.7717	NPC89051
Intermediate Similarity	0.7558	NPC315806
Intermediate Similarity	0.7474	NPC315063
Intermediate Similarity	0.7431	NPC313813
Intermediate Similarity	0.7391	NPC106780
Intermediate Similarity	0.7172	NPC36985
Intermediate Similarity	0.7172	NPC17892
Intermediate Similarity	0.71	NPC73765
Intermediate Similarity	0.71	NPC283698
Intermediate Similarity	0.7083	NPC163352
Intermediate Similarity	0.7083	NPC210456
Remote Similarity	0.6869	NPC324390
Remote Similarity	0.68	NPC322594
Remote Similarity	0.68	NPC320249
Remote Similarity	0.6771	NPC112842
Remote Similarity	0.6771	NPC71339
Remote Similarity	0.6759	NPC329277
Remote Similarity	0.6748	NPC318142
Remote Similarity	0.6739	NPC329077
Remote Similarity	0.6636	NPC155087
Remote Similarity	0.6636	NPC149843
Remote Similarity	0.66	NPC171116
Remote Similarity	0.6489	NPC325902
Remote Similarity	0.6442	NPC317639
Remote Similarity	0.6404	NPC478024
Remote Similarity	0.6346	NPC318166
Remote Similarity	0.6346	NPC324516
Remote Similarity	0.6311	NPC327344
Remote Similarity	0.616	NPC313962
Remote Similarity	0.6105	NPC469972
Remote Similarity	0.6071	NPC92874
Remote Similarity	0.6071	NPC62845
Remote Similarity	0.6071	NPC322449
Remote Similarity	0.6071	NPC189854
Remote Similarity	0.6071	NPC166242
Remote Similarity	0.6048	NPC315058
Remote Similarity	0.604	NPC325723
Remote Similarity	0.6019	NPC313821
Remote Similarity	0.6018	NPC325900
Remote Similarity	0.6018	NPC10897
Remote Similarity	0.6	NPC293551
Remote Similarity	0.5982	NPC314413
Remote Similarity	0.5982	NPC314398
Remote Similarity	0.5982	NPC239705
Remote Similarity	0.59	NPC319753
Remote Similarity	0.5854	NPC245534
Remote Similarity	0.584	NPC284651
Remote Similarity	0.5699	NPC126664
Remote Similarity	0.5699	NPC34291
Remote Similarity	0.5699	NPC316445
Remote Similarity	0.566	NPC109188
Remote Similarity	0.5657	NPC314772
Remote Similarity	0.5657	NPC314968
Remote Similarity	0.5638	NPC473419
Remote Similarity	0.5638	NPC475127
Remote Similarity	0.5638	NPC475715
Remote Similarity	0.5614	NPC314387
Remote Similarity	0.5612	NPC217095
Remote Similarity	0.5612	NPC264417

Drug Structure

NPD6943 OpenBabel08211710072D 39 40 0 0 1 0 0 0 0 0999 V2000 11.2583 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 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 8.6603 -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 7.7942 -0.5000 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 6.9282 1.0000 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 6.0622 2.5000 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 4.3301 2.5000 0.0000 C 0 0 0 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 1.7321 -0.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 2 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 -2.4487 -0.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 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 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 0.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 -1.9115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 0.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 1.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 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 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 21 1 6 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 28 2 3 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 1 0 0 0 25 26 1 0 0 0 0 25 33 1 6 0 0 0 26 30 1 6 0 0 0 26 35 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 27 34 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000720
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	133043
ChEBI
CAS Number

Drug Properties

Molecular Weight	495.37
ALogP	-7.1576
MLogP	3.55
XLogP	8.512
HDA	8
HBD	4
Rotatable Bonds	24
TPSA	118.11
RO5 Violation	2