NPASS drugs

Drug Information

Drug ID:	NPD6103
Drug Name:
Molecular Formula:	C24H37N4O7PS
Canonical SMILES:	CCOC(=O)C(NP(=O)(c1ccc(o1)c1[nH]c(=N)sc1C(=O)C(C)(C)C)NC(C(=O)OCC)(C)C)(C)C
Standard InCHI:	InChI=1S/C24H37N4O7PS/c1-10-33-19(30)23(6,7)27-36(32,28-24(8,9)20(31)34-11-2)15-13-12-14(35-15)16-17(37-21(25)26-16)18(29)22(3,4)5/h12-13H,10-11H2,1-9H3,(H2,25,26)(H2,27,28,32)
Standard InCHIKey:	CTKZZUXRWBCFEI-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6103

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	167
0.1-0.2	2682
0.2-0.3	9165
0.3-0.4	7549
0.4-0.5	10861
0.5-0.6	463
0.6-0.7	2
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	0.7011	NPC320751
Remote Similarity	0.657	NPC325857
Remote Similarity	0.6173	NPC235194
Remote Similarity	0.595	NPC329731
Remote Similarity	0.5871	NPC4910
Remote Similarity	0.585	NPC128683
Remote Similarity	0.5833	NPC471652
Remote Similarity	0.5792	NPC471646
Remote Similarity	0.5792	NPC471647
Remote Similarity	0.5783	NPC131801
Remote Similarity	0.5777	NPC59827
Remote Similarity	0.5777	NPC184933
Remote Similarity	0.5749	NPC21831
Remote Similarity	0.5749	NPC187547
Remote Similarity	0.5723	NPC476014
Remote Similarity	0.5723	NPC476031
Remote Similarity	0.5714	NPC244862
Remote Similarity	0.5714	NPC4898
Remote Similarity	0.5714	NPC473969
Remote Similarity	0.5714	NPC67345
Remote Similarity	0.5697	NPC292036
Remote Similarity	0.5694	NPC477527
Remote Similarity	0.5667	NPC215109
Remote Similarity	0.5667	NPC170604
Remote Similarity	0.5642	NPC196708
Remote Similarity	0.5641	NPC66490
Remote Similarity	0.564	NPC268170
Remote Similarity	0.5635	NPC471653
Remote Similarity	0.5632	NPC471649
Remote Similarity	0.5615	NPC214239

Drug Structure

NPD6103 OpenBabel08211708292D 41 42 0 0 0 0 0 0 0 0999 V2000 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3292 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3782 1.3583 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 1.3660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.6340 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 2.5981 2.5000 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 -2.5388 -0.5000 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 -4.2989 -0.7788 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 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 -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 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 -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 -3.9388 0.9154 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 1.0000 0.0000 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 1.7321 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 0 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 -3.9388 -4.0910 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 10 1 0 0 0 0 2 11 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 24 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 29 2 0 0 0 0 19 23 1 0 0 0 0 19 30 2 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 31 2 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 21 37 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 36 1 0 0 0 0 27 40 1 0 0 0 0 28 36 1 0 0 0 0 28 41 1 0 0 0 0 32 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000161
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24770445
ChEBI
CAS Number

Drug Properties

Molecular Weight	556.21
ALogP	1.5303
MLogP	2.67
XLogP	3.24
HDA	10
HBD	4
Rotatable Bonds	23
TPSA	194.93
RO5 Violation	1