NPASS drugs

Drug Information

Drug ID:	NPD4283
Drug Name:	SDZ-CPI-975
Molecular Formula:	C20H42NO6P
Canonical SMILES:	CCCCCCCCCCCCCCOP(=O)(O[C@@H]([N+](C)(C)C)CC(=O)O)[O-]
Standard InCHI:	InChI=1S/C20H42NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26-28(24,25)27-19(18-20(22)23)21(2,3)4/h19H,5-18H2,1-4H3,(H-,22,23,24,25)/t19-/m1/s1
Standard InCHIKey:	YHTARFWBLUDQLY-LJQANCHMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4283

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	59
0.1-0.2	4846
0.2-0.3	15804
0.3-0.4	8798
0.4-0.5	1180
0.5-0.6	172
0.6-0.7	25
0.7-0.8	6
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	0.7183	NPC114640
Intermediate Similarity	0.7183	NPC324165
Intermediate Similarity	0.7183	NPC126366
Intermediate Similarity	0.7183	NPC169976
Intermediate Similarity	0.7183	NPC170963
Intermediate Similarity	0.7183	NPC33267
Remote Similarity	0.6901	NPC320663
Remote Similarity	0.6901	NPC224700
Remote Similarity	0.6849	NPC54460
Remote Similarity	0.6716	NPC201338
Remote Similarity	0.6716	NPC474627
Remote Similarity	0.6716	NPC328786
Remote Similarity	0.6711	NPC330017
Remote Similarity	0.6667	NPC473872
Remote Similarity	0.6479	NPC326651
Remote Similarity	0.6479	NPC325117
Remote Similarity	0.6479	NPC322319
Remote Similarity	0.6456	NPC474702
Remote Similarity	0.625	NPC238646
Remote Similarity	0.6232	NPC319131
Remote Similarity	0.6216	NPC473985
Remote Similarity	0.6216	NPC475808
Remote Similarity	0.6216	NPC28348
Remote Similarity	0.6216	NPC474298
Remote Similarity	0.6216	NPC474299
Remote Similarity	0.6203	NPC325936
Remote Similarity	0.6145	NPC178758
Remote Similarity	0.6145	NPC196102
Remote Similarity	0.6094	NPC329181
Remote Similarity	0.6094	NPC319110
Remote Similarity	0.6094	NPC90904
Remote Similarity	0.5781	NPC200618
Remote Similarity	0.5781	NPC131770
Remote Similarity	0.5769	NPC320865
Remote Similarity	0.5769	NPC477643
Remote Similarity	0.5769	NPC477641
Remote Similarity	0.5714	NPC12438
Remote Similarity	0.5714	NPC30195
Remote Similarity	0.5714	NPC477642
Remote Similarity	0.5696	NPC305223
Remote Similarity	0.5692	NPC286989
Remote Similarity	0.5647	NPC477730
Remote Similarity	0.5641	NPC470268
Remote Similarity	0.5641	NPC321873
Remote Similarity	0.5625	NPC289484
Remote Similarity	0.5625	NPC328497
Remote Similarity	0.5625	NPC81384
Remote Similarity	0.5625	NPC319709
Remote Similarity	0.5625	NPC324004
Remote Similarity	0.5606	NPC295832
Remote Similarity	0.5606	NPC27359
Remote Similarity	0.5606	NPC198398

Drug Structure

NPD4283 OpenBabel08211704332D 29 28 0 0 1 0 0 0 0 0999 V2000 -10.8660 4.4282 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 -11.3660 3.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8660 2.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8660 2.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3660 1.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3660 1.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.6340 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 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1340 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -2.5000 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 -0.8660 -2.5000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 21 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 26 1 0 0 0 0 18 20 1 0 0 0 0 19 18 1 1 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 25 28 2 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 M CHG 2 21 1 24 -1 M END $$$$

External Identifiers

TTD	DIB005978
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	423.27
ALogP	-5.5281
MLogP	2.78
XLogP	5.207
HDA	6
HBD	1
Rotatable Bonds	25
TPSA	105.7
RO5 Violation	2