NPASS drugs

Drug Information

Drug ID:	NPD7347
Drug Name:
Molecular Formula:	C29H60NO6P
Canonical SMILES:	CCCCCCCCCCCCCCCCCCOCC1(CCCO1)COP(=O)(OCC[N+](C)(C)C)[O-]
Standard InCHI:	"InChI=1S/C29H60NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-33-27-29(22-21-25-34-29)28-36-37(31,32)35-26-23-30(2,3)4/h5-28H2,1-4H3"
Standard InCHIKey:	OEWZGBLJCYAMEG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7347

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	164642
0.1-0.2	45513
0.2-0.3	786
0.3-0.4	684
0.4-0.5	91
0.5-0.6	20
0.6-0.7	4
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	0.6444	NPC611973
Remote Similarity	0.6275	NPC328786
Remote Similarity	0.6275	NPC201338
Remote Similarity	0.6275	NPC555160
Remote Similarity	0.5778	NPC63804
Remote Similarity	0.5778	NPC482657
Remote Similarity	0.5778	NPC482659
Remote Similarity	0.5778	NPC482658
Remote Similarity	0.5741	NPC322378
Remote Similarity	0.5741	NPC322312
Remote Similarity	0.5652	NPC473872
Remote Similarity	0.5636	NPC238646
Remote Similarity	0.5614	NPC305223
Remote Similarity	0.5614	NPC66599
Remote Similarity	0.5614	NPC517262
Remote Similarity	0.5345	NPC319669
Remote Similarity	0.5345	NPC319767
Remote Similarity	0.5345	NPC328134
Remote Similarity	0.5345	NPC569285
Remote Similarity	0.5167	NPC320300
Remote Similarity	0.5085	NPC127145
Remote Similarity	0.5085	NPC475930
Remote Similarity	0.5085	NPC560502
Remote Similarity	0.5085	NPC573820

Drug Structure

NPD7347 OpenBabel08211711362D 37 37 0 0 1 0 0 0 0 0999 V2000 18.4240 -6.5356 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 18.2250 -7.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2769 -7.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5276 -7.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5794 -7.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8302 -6.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8820 -7.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1328 -6.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1846 -6.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4353 -6.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4871 -6.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7379 -5.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7897 -6.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0405 -5.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0923 -5.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3430 -5.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 -5.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -6.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 -5.6189 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 4.6456 -4.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 -5.8866 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 2.9482 -4.4143 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 2.0000 -4.7321 0.0000 C 0 0 3 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 5 0 0 0 0 0 0 0 0 0 0 3.6974 -5.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 -4.8975 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 0.5000 -3.8660 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 5 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 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 24 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 30 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 36 1 0 0 0 0 29 34 1 0 0 0 0 31 37 2 0 0 0 0 32 37 1 0 0 0 0 35 37 1 0 0 0 0 36 37 1 0 0 0 0 M CHG 2 30 1 32 -1 M END $$$$

External Identifiers

TTD	DIB010563
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	130724
ChEBI
CAS Number

Drug Properties

Molecular Weight	549.42
ALogP	-7.1748
MLogP	3.77
XLogP	7.926
HDA	6
HBD	0
Rotatable Bonds	31
TPSA	86.86
RO5 Violation	2