NPASS drugs

Drug Information

Drug ID:	NPD6948
Drug Name:	Hexadecyloxypropyl Cidofovir; CMX-001
Molecular Formula:	C27H52N3O7P
Canonical SMILES:	CCCCCCCCCCCCCCCCOCCCOP(=O)(CO[C@@H](Cn1ccc(=N)nc1O)CO)O
Standard InCHI:	InChI=1S/C27H52N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-35-20-16-21-37-38(33,34)24-36-25(23-31)22-30-18-17-26(28)29-27(30)32/h17-18,25,31H,2-16,19-24H2,1H3,(H,33,34)(H2,28,29,32)/t25-/m0/s1
Standard InCHIKey:	WXJFKKQWPMNTIM-VWLOTQADSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6948

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	50
0.1-0.2	2340
0.2-0.3	20268
0.3-0.4	7436
0.4-0.5	664
0.5-0.6	100
0.6-0.7	21
0.7-0.8	11
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
Intermediate Similarity	0.78	NPC328914
Intermediate Similarity	0.7778	NPC328779
Intermediate Similarity	0.7755	NPC226769
Intermediate Similarity	0.7755	NPC280946
Intermediate Similarity	0.7755	NPC6166
Intermediate Similarity	0.7677	NPC120887
Intermediate Similarity	0.7677	NPC90240
Intermediate Similarity	0.7653	NPC329384
Intermediate Similarity	0.7216	NPC190334
Intermediate Similarity	0.7216	NPC62927
Intermediate Similarity	0.7083	NPC229249
Remote Similarity	0.693	NPC313813
Remote Similarity	0.6855	NPC318142
Remote Similarity	0.6634	NPC328806
Remote Similarity	0.6383	NPC305223
Remote Similarity	0.6322	NPC474627
Remote Similarity	0.6322	NPC201338
Remote Similarity	0.6322	NPC328786
Remote Similarity	0.6321	NPC36985
Remote Similarity	0.6321	NPC17892
Remote Similarity	0.6262	NPC283698
Remote Similarity	0.6262	NPC73765
Remote Similarity	0.619	NPC324390
Remote Similarity	0.6132	NPC320249
Remote Similarity	0.6132	NPC322594
Remote Similarity	0.6064	NPC127145
Remote Similarity	0.6064	NPC475930
Remote Similarity	0.604	NPC82799
Remote Similarity	0.6034	NPC149843
Remote Similarity	0.6034	NPC155087
Remote Similarity	0.6	NPC329277
Remote Similarity	0.6	NPC474674
Remote Similarity	0.5978	NPC238646
Remote Similarity	0.5918	NPC469972
Remote Similarity	0.5895	NPC137620
Remote Similarity	0.5895	NPC474675
Remote Similarity	0.581	NPC89051
Remote Similarity	0.581	NPC43246
Remote Similarity	0.5769	NPC196102
Remote Similarity	0.5769	NPC178758
Remote Similarity	0.5727	NPC324516
Remote Similarity	0.5727	NPC318166
Remote Similarity	0.5688	NPC327344
Remote Similarity	0.5676	NPC317639
Remote Similarity	0.5673	NPC106780
Remote Similarity	0.567	NPC169976
Remote Similarity	0.567	NPC170963
Remote Similarity	0.567	NPC33267
Remote Similarity	0.567	NPC114640
Remote Similarity	0.567	NPC126366
Remote Similarity	0.567	NPC324165
Remote Similarity	0.5648	NPC315063

Drug Structure

NPD6948 OpenBabel08211710072D 42 42 0 0 1 0 0 0 0 0999 V2000 14.5000 -9.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 30 1 0 0 0 0 19 35 1 0 0 0 0 20 35 1 0 0 0 0 21 37 1 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 24 36 1 0 0 0 0 24 38 1 0 0 0 0 25 22 1 6 0 0 0 25 36 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 28 39 1 0 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 33 38 1 0 0 0 0 33 42 1 0 0 0 0 34 38 2 0 0 0 0 37 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007360
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	561.35
ALogP	-6.2331
MLogP	3.22
XLogP	6.896
HDA	10
HBD	4
Rotatable Bonds	30
TPSA	154.71
RO5 Violation	2