NPASS drugs

Drug Information

Drug ID:	NPD7651
Drug Name:
Molecular Formula:	C31H55N3O6
Canonical SMILES:	CCCCCCCCCCCCCCCCCCCCCC(=O)N=c1ccn(c(n1)O)[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO
Standard InCHI:	InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1
Standard InCHIKey:	SAMRUMKYXPVKPA-VFKOLLTISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7651

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	59
0.1-0.2	947
0.2-0.3	15948
0.3-0.4	11872
0.4-0.5	1847
0.5-0.6	173
0.6-0.7	27
0.7-0.8	15
0.8-0.85	2
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	0.8021	NPC62927
Intermediate Similarity	0.8021	NPC190334
Intermediate Similarity	0.7708	NPC229249
Intermediate Similarity	0.7524	NPC328914
Intermediate Similarity	0.75	NPC328779
Intermediate Similarity	0.7476	NPC280946
Intermediate Similarity	0.7476	NPC6166
Intermediate Similarity	0.7476	NPC226769
Intermediate Similarity	0.7404	NPC90240
Intermediate Similarity	0.7404	NPC120887
Intermediate Similarity	0.74	NPC328806
Intermediate Similarity	0.7374	NPC89051
Intermediate Similarity	0.7374	NPC43246
Intermediate Similarity	0.7212	NPC329384
Intermediate Similarity	0.72	NPC318142
Intermediate Similarity	0.7157	NPC315063
Intermediate Similarity	0.7071	NPC106780
Remote Similarity	0.6887	NPC36985
Remote Similarity	0.6887	NPC17892
Remote Similarity	0.6864	NPC313813
Remote Similarity	0.6842	NPC315806
Remote Similarity	0.6822	NPC73765
Remote Similarity	0.6822	NPC283698
Remote Similarity	0.6796	NPC210456
Remote Similarity	0.6796	NPC163352
Remote Similarity	0.6604	NPC324390
Remote Similarity	0.6542	NPC322594
Remote Similarity	0.6542	NPC320249
Remote Similarity	0.6522	NPC329277
Remote Similarity	0.6509	NPC171116
Remote Similarity	0.6505	NPC71339
Remote Similarity	0.6505	NPC112842
Remote Similarity	0.6465	NPC329077
Remote Similarity	0.641	NPC149843
Remote Similarity	0.641	NPC155087
Remote Similarity	0.6299	NPC284651
Remote Similarity	0.6238	NPC325902
Remote Similarity	0.6216	NPC317639
Remote Similarity	0.6198	NPC478024
Remote Similarity	0.6126	NPC318166
Remote Similarity	0.6126	NPC324516
Remote Similarity	0.6091	NPC327344
Remote Similarity	0.6	NPC159369
Remote Similarity	0.6	NPC39290
Remote Similarity	0.5985	NPC313962
Remote Similarity	0.5969	NPC325750
Remote Similarity	0.5938	NPC245534
Remote Similarity	0.5923	NPC470654
Remote Similarity	0.5923	NPC470653
Remote Similarity	0.5923	NPC470650
Remote Similarity	0.5878	NPC315058
Remote Similarity	0.5839	NPC316244
Remote Similarity	0.5833	NPC325723
Remote Similarity	0.5814	NPC160688
Remote Similarity	0.5772	NPC251122
Remote Similarity	0.5769	NPC163537
Remote Similarity	0.5769	NPC273185
Remote Similarity	0.5736	NPC470652
Remote Similarity	0.5701	NPC319753
Remote Similarity	0.5682	NPC36254
Remote Similarity	0.5669	NPC296043
Remote Similarity	0.5625	NPC109188
Remote Similarity	0.5625	NPC329216
Remote Similarity	0.562	NPC62845
Remote Similarity	0.562	NPC189854
Remote Similarity	0.562	NPC322449
Remote Similarity	0.562	NPC92874
Remote Similarity	0.562	NPC166242
Remote Similarity	0.5612	NPC477400
Remote Similarity	0.5607	NPC470783
Remote Similarity	0.5607	NPC19497

Drug Structure

NPD7651 OpenBabel08211712032D 44 45 0 0 1 0 0 0 0 0999 V2000 -0.8660 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -14.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 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 5.1962 -4.0000 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 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 0.7319 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 -0.9706 1.4945 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 0.8660 0.5000 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 1.7321 -0.0000 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 -4.0310 1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 2.1637 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 -1.7796 0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 2.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 3.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 3.1418 0.0000 H 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 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 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 24 1 6 0 0 0 25 28 1 0 0 0 0 25 40 1 0 0 0 0 26 32 2 3 0 0 0 26 33 1 0 0 0 0 27 32 1 0 0 0 0 27 36 2 0 0 0 0 28 29 1 0 0 0 0 28 37 1 1 0 0 0 29 30 1 0 0 0 0 29 38 1 6 0 0 0 30 34 1 6 0 0 0 30 40 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 31 39 1 0 0 0 0 35 41 1 0 0 0 0 37 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	DNAP001568
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71734
ChEBI
CAS Number

Drug Properties

Molecular Weight	565.41
ALogP	-8.5439
MLogP	3.88
XLogP	10.37
HDA	9
HBD	4
Rotatable Bonds	28
TPSA	135.18
RO5 Violation	2