NPASS drugs

Drug Information

Drug ID:	NPD3593
Drug Name:
Molecular Formula:	C19H25N7O2
Canonical SMILES:	N#C[C@@H]1CCCN1C(=O)CNC(CN=C(c1cnc2n(c1)nc(c2)C)O)(C)C
Standard InCHI:	InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1
Standard InCHIKey:	LDXYBEHACFJIEL-HNNXBMFYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3593

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	486
0.1-0.2	23216
0.2-0.3	3492
0.3-0.4	1838
0.4-0.5	1474
0.5-0.6	372
0.6-0.7	12
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 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
Remote Similarity	0.661	NPC197068
Remote Similarity	0.6416	NPC321929
Remote Similarity	0.625	NPC168702
Remote Similarity	0.625	NPC125659
Remote Similarity	0.6212	NPC314281
Remote Similarity	0.6212	NPC40530
Remote Similarity	0.6207	NPC57279
Remote Similarity	0.6158	NPC321393
Remote Similarity	0.6114	NPC33382
Remote Similarity	0.6085	NPC239737
Remote Similarity	0.602	NPC222174
Remote Similarity	0.6	NPC120070
Remote Similarity	0.5979	NPC60537
Remote Similarity	0.597	NPC16659
Remote Similarity	0.5942	NPC210123
Remote Similarity	0.592	NPC265710
Remote Similarity	0.5895	NPC69843
Remote Similarity	0.5873	NPC207633
Remote Similarity	0.5856	NPC62151
Remote Similarity	0.585	NPC317054
Remote Similarity	0.5833	NPC270834
Remote Similarity	0.5819	NPC246193
Remote Similarity	0.5818	NPC54981
Remote Similarity	0.5806	NPC327477
Remote Similarity	0.5801	NPC314646
Remote Similarity	0.5792	NPC473380
Remote Similarity	0.5792	NPC240088
Remote Similarity	0.5765	NPC68938
Remote Similarity	0.5746	NPC130570
Remote Similarity	0.5739	NPC107160
Remote Similarity	0.5738	NPC210947
Remote Similarity	0.5722	NPC195140
Remote Similarity	0.5714	NPC177996
Remote Similarity	0.5714	NPC147983
Remote Similarity	0.5707	NPC317821
Remote Similarity	0.5695	NPC282247
Remote Similarity	0.5691	NPC327941
Remote Similarity	0.5684	NPC150853
Remote Similarity	0.5682	NPC71238
Remote Similarity	0.568	NPC327613
Remote Similarity	0.5648	NPC472834
Remote Similarity	0.5648	NPC472260
Remote Similarity	0.5628	NPC325906
Remote Similarity	0.5622	NPC209525
Remote Similarity	0.5622	NPC161659
Remote Similarity	0.5619	NPC472289
Remote Similarity	0.5616	NPC473376

Drug Structure

NPD3593 OpenBabel08211703112D 30 32 0 0 1 0 0 0 0 0999 V2000 2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8769 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1556 0.1637 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 -0.5055 0.0000 C 0 0 1 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 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4125 0.8328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 O 0 0 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 -5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 16 2 0 0 0 0 8 20 3 0 0 0 0 9 14 1 0 0 0 0 9 21 2 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 26 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 13 24 2 0 0 0 0 14 18 1 0 0 0 0 15 8 1 1 0 0 0 15 25 1 0 0 0 0 16 21 1 0 0 0 0 16 26 1 0 0 0 0 17 25 1 0 0 0 0 17 27 2 0 0 0 0 18 22 2 3 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002831
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44513473
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.21
ALogP	-1.1912
MLogP	2.56
XLogP	0.55
HDA	9
HBD	2
Rotatable Bonds	11
TPSA	118.91
RO5 Violation	0