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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	135785
0.1-0.2	68829
0.2-0.3	5521
0.3-0.4	1425
0.4-0.5	171
0.5-0.6	8
0.6-0.7	0
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5897	NPC64621
Remote Similarity	0.5789	NPC490208
Remote Similarity	0.541	NPC322163
Remote Similarity	0.5323	NPC323272
Remote Similarity	0.5179	NPC305223
Remote Similarity	0.5179	NPC66599
Remote Similarity	0.5179	NPC517262
Remote Similarity	0.5161	NPC316473

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	490.4
ALogP	-4.9273
MLogP	3.77
XLogP	9.529
HDA	4
HBD	1
Rotatable Bonds	30
TPSA	65.57
RO5 Violation	2