NPASS drugs

Drug Information

Drug ID:	NPD6949
Drug Name:
Molecular Formula:	C27H56NO4P
Canonical SMILES:	CCCCCCCCC=CCCCCCCCCCCCCOP(=O)(OCC[N+](C)(C)C)O
Standard InCHI:	InChI=1S/C27H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-33(29,30)32-27-25-28(2,3)4/h12-13H,5-11,14-27H2,1-4H3/p+1
Standard InCHIKey:	KCRSJPCXPQESIU-UHFFFAOYSA-O
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6949

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	36
0.1-0.2	731
0.2-0.3	17238
0.3-0.4	9932
0.4-0.5	2577
0.5-0.6	336
0.6-0.7	25
0.7-0.8	12
0.8-0.85	2
0.85-0.9	1
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	0.8507	NPC305223
Intermediate Similarity	0.806	NPC475930
Intermediate Similarity	0.806	NPC127145
Intermediate Similarity	0.7941	NPC474674
Intermediate Similarity	0.7794	NPC474675
Intermediate Similarity	0.7794	NPC137620
Intermediate Similarity	0.7778	NPC325936
Intermediate Similarity	0.76	NPC82799
Intermediate Similarity	0.7403	NPC178758
Intermediate Similarity	0.7403	NPC196102
Intermediate Similarity	0.7231	NPC326524
Intermediate Similarity	0.7231	NPC329003
Intermediate Similarity	0.7231	NPC325550
Intermediate Similarity	0.7213	NPC473872
Intermediate Similarity	0.7077	NPC321030
Remote Similarity	0.6944	NPC324638
Remote Similarity	0.6716	NPC328786
Remote Similarity	0.6716	NPC201338
Remote Similarity	0.6716	NPC474627
Remote Similarity	0.6615	NPC242930
Remote Similarity	0.6522	NPC149682
Remote Similarity	0.65	NPC76976
Remote Similarity	0.6429	NPC316674
Remote Similarity	0.6389	NPC113224
Remote Similarity	0.6351	NPC103712
Remote Similarity	0.6351	NPC291196
Remote Similarity	0.629	NPC318549
Remote Similarity	0.625	NPC238646
Remote Similarity	0.6234	NPC288086
Remote Similarity	0.619	NPC98284
Remote Similarity	0.6167	NPC252978
Remote Similarity	0.6154	NPC264417
Remote Similarity	0.6154	NPC217095
Remote Similarity	0.6154	NPC188341
Remote Similarity	0.6154	NPC49494
Remote Similarity	0.6143	NPC130807
Remote Similarity	0.6056	NPC47333
Remote Similarity	0.6053	NPC97614
Remote Similarity	0.6	NPC23721
Remote Similarity	0.6	NPC261571
Remote Similarity	0.5976	NPC209232
Remote Similarity	0.5972	NPC477106
Remote Similarity	0.5972	NPC55068
Remote Similarity	0.5968	NPC221379
Remote Similarity	0.5955	NPC329906
Remote Similarity	0.5949	NPC34672
Remote Similarity	0.5938	NPC207815
Remote Similarity	0.5926	NPC474833
Remote Similarity	0.5857	NPC325734
Remote Similarity	0.5844	NPC114640
Remote Similarity	0.5844	NPC33267
Remote Similarity	0.5844	NPC169976
Remote Similarity	0.5844	NPC170963
Remote Similarity	0.5844	NPC324165
Remote Similarity	0.5844	NPC126366
Remote Similarity	0.5833	NPC29468
Remote Similarity	0.5823	NPC470992
Remote Similarity	0.5823	NPC470993
Remote Similarity	0.5821	NPC187361
Remote Similarity	0.5821	NPC26102
Remote Similarity	0.5821	NPC477724
Remote Similarity	0.5789	NPC474812
Remote Similarity	0.5789	NPC320663
Remote Similarity	0.5789	NPC224700
Remote Similarity	0.5775	NPC312826
Remote Similarity	0.5775	NPC319131
Remote Similarity	0.5769	NPC54460
Remote Similarity	0.5758	NPC129263
Remote Similarity	0.575	NPC62293
Remote Similarity	0.575	NPC3094
Remote Similarity	0.575	NPC140327
Remote Similarity	0.575	NPC212008
Remote Similarity	0.575	NPC51055
Remote Similarity	0.5735	NPC49059
Remote Similarity	0.5735	NPC256209
Remote Similarity	0.5732	NPC473971
Remote Similarity	0.5732	NPC473972
Remote Similarity	0.5732	NPC475363
Remote Similarity	0.5714	NPC302569
Remote Similarity	0.5714	NPC168308
Remote Similarity	0.5714	NPC470970
Remote Similarity	0.5652	NPC128061
Remote Similarity	0.5652	NPC28779
Remote Similarity	0.5652	NPC477725
Remote Similarity	0.5652	NPC223677
Remote Similarity	0.5652	NPC200845
Remote Similarity	0.5652	NPC477726
Remote Similarity	0.5652	NPC10316
Remote Similarity	0.5647	NPC474312
Remote Similarity	0.5634	NPC23418
Remote Similarity	0.5625	NPC470994
Remote Similarity	0.5616	NPC321838
Remote Similarity	0.56	NPC477525

Drug Structure

NPD6949 OpenBabel08211710072D 34 33 0 0 0 0 0 0 0 0999 V2000 -17.0000 -11.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 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 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5000 -12.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5000 -12.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0000 -11.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0000 -11.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5000 -10.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5000 -10.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -9.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0000 -9.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -9.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5000 -9.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -8.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 -8.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 -7.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -6.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -6.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -4.7321 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 -1.5000 -3.8660 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 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1.5000 -2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 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 2 3 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 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 28 1 M END $$$$

External Identifiers

TTD	DIB009641
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132550
ChEBI
CAS Number

Drug Properties

Molecular Weight	490.40
ALogP	-4.9273
MLogP	3.77
XLogP	9.529
HDA	4
HBD	1
Rotatable Bonds	30
TPSA	65.57
RO5 Violation	2