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

Show entries

Search:

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

Showing 1 to 10 of 47 entries

Previous1 2 3 4 5Next

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