NPASS drugs

Drug Information

Drug ID:	NPD4799
Drug Name:	managlinat dialanetil
Molecular Formula:	C21H33N4O6PS
Canonical SMILES:	CCOC(=O)[C@@H](NP(=O)(c1ccc(o1)c1[nH]c(=N)sc1CC(C)C)N[C@H](C(=O)OCC)C)C
Standard InCHI:	InChI=1S/C21H33N4O6PS/c1-7-29-19(26)13(5)24-32(28,25-14(6)20(27)30-8-2)17-10-9-15(31-17)18-16(11-12(3)4)33-21(22)23-18/h9-10,12-14H,7-8,11H2,1-6H3,(H2,22,23)(H2,24,25,28)/t13-,14-/m0/s1
Standard InCHIKey:	BYKBUQDQTLDNLE-KBPBESRZSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4799

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	164
0.1-0.2	2792
0.2-0.3	9027
0.3-0.4	7369
0.4-0.5	10902
0.5-0.6	629
0.6-0.7	6
0.7-0.8	1
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	0.7267	NPC320751
Remote Similarity	0.6824	NPC325857
Remote Similarity	0.6477	NPC235194
Remote Similarity	0.6224	NPC128683
Remote Similarity	0.608	NPC329731
Remote Similarity	0.6021	NPC66490
Remote Similarity	0.6	NPC4910
Remote Similarity	0.5934	NPC471646
Remote Similarity	0.5934	NPC471647
Remote Similarity	0.5924	NPC214239
Remote Similarity	0.5902	NPC59827
Remote Similarity	0.5902	NPC184933
Remote Similarity	0.5843	NPC131801
Remote Similarity	0.5817	NPC477527
Remote Similarity	0.5803	NPC471652
Remote Similarity	0.5778	NPC471653
Remote Similarity	0.5774	NPC473969
Remote Similarity	0.5767	NPC471649
Remote Similarity	0.5721	NPC108847
Remote Similarity	0.5714	NPC187547
Remote Similarity	0.5714	NPC21831
Remote Similarity	0.5708	NPC50511
Remote Similarity	0.5699	NPC472923
Remote Similarity	0.5698	NPC196708
Remote Similarity	0.5692	NPC471651
Remote Similarity	0.5689	NPC476014
Remote Similarity	0.5689	NPC476031
Remote Similarity	0.568	NPC4898
Remote Similarity	0.568	NPC244862
Remote Similarity	0.568	NPC67345
Remote Similarity	0.5665	NPC299806
Remote Similarity	0.5663	NPC292036
Remote Similarity	0.5657	NPC176304
Remote Similarity	0.5657	NPC311753
Remote Similarity	0.5657	NPC70840
Remote Similarity	0.5657	NPC473245
Remote Similarity	0.5637	NPC87391
Remote Similarity	0.5637	NPC297647
Remote Similarity	0.5635	NPC471648
Remote Similarity	0.5618	NPC470392
Remote Similarity	0.5616	NPC76433
Remote Similarity	0.5616	NPC186957
Remote Similarity	0.5616	NPC289167
Remote Similarity	0.5615	NPC223873
Remote Similarity	0.5614	NPC474136
Remote Similarity	0.5613	NPC268170
Remote Similarity	0.5613	NPC473450
Remote Similarity	0.5608	NPC13397
Remote Similarity	0.5604	NPC477526

Drug Structure

NPD4799 OpenBabel08211705272D 37 38 0 0 1 0 0 0 0 0999 V2000 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 -1.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2552 0.3629 0.0000 C 0 0 0 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 -0.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5861 -0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 0.7788 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 -3.3479 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 3.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -4.8867 1.5878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5861 3.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 2.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 5 1 1 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 14 6 1 6 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 19 26 2 0 0 0 0 19 29 1 0 0 0 0 20 27 2 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 32 1 0 0 0 0 24 36 1 0 0 0 0 25 32 1 0 0 0 0 25 37 1 0 0 0 0 28 32 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004016
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.19
ALogP	-0.5266
MLogP	2.45
XLogP	3.523
HDA	9
HBD	4
Rotatable Bonds	20
TPSA	177.86
RO5 Violation	1