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 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	53
0.1-0.2	3261
0.2-0.3	17058
0.3-0.4	9196
0.4-0.5	1222
0.5-0.6	77
0.6-0.7	16
0.7-0.8	6
0.8-0.85	1
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	0.8154	NPC238646
Intermediate Similarity	0.7937	NPC328786
Intermediate Similarity	0.7937	NPC474627
Intermediate Similarity	0.7937	NPC201338
Intermediate Similarity	0.7097	NPC473872
Intermediate Similarity	0.7042	NPC224700
Intermediate Similarity	0.7042	NPC320663
Remote Similarity	0.6849	NPC169976
Remote Similarity	0.6849	NPC114640
Remote Similarity	0.6849	NPC126366
Remote Similarity	0.6849	NPC33267
Remote Similarity	0.6849	NPC324165
Remote Similarity	0.6849	NPC170963
Remote Similarity	0.6795	NPC474702
Remote Similarity	0.6757	NPC54460
Remote Similarity	0.6667	NPC305223
Remote Similarity	0.6623	NPC330017
Remote Similarity	0.6329	NPC325936
Remote Similarity	0.6267	NPC475930
Remote Similarity	0.6267	NPC127145
Remote Similarity	0.6184	NPC474674
Remote Similarity	0.6053	NPC137620
Remote Similarity	0.6053	NPC474675
Remote Similarity	0.5946	NPC474402
Remote Similarity	0.5915	NPC319131
Remote Similarity	0.5882	NPC196102
Remote Similarity	0.5882	NPC178758
Remote Similarity	0.5781	NPC81384
Remote Similarity	0.5696	NPC474403
Remote Similarity	0.5694	NPC174485
Remote Similarity	0.5634	NPC322148
Remote Similarity	0.56	NPC476702

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