NPASS drugs

Drug Information

Drug ID:	NPD4455
Drug Name:	DC-159a
Molecular Formula:	C21H23F2N3O4
Canonical SMILES:	COc1c(c(F)cc2c1n(cc(c2=O)C(=O)O)[C@@H]1C[C@@H]1F)N1CC2([C@](C1)(C)N)CC2
Standard InCHI:	InChI=1S/C21H23F2N3O4/c1-20(24)8-25(9-21(20)3-4-21)16-13(23)5-10-15(18(16)30-2)26(14-6-12(14)22)7-11(17(10)27)19(28)29/h5,7,12,14H,3-4,6,8-9,24H2,1-2H3,(H,28,29)/t12-,14+,20+/m0/s1
Standard InCHIKey:	GBLYBAYNQGZGCK-KBARZSOFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4455

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	274
0.1-0.2	1575
0.2-0.3	6225
0.3-0.4	6882
0.4-0.5	12123
0.5-0.6	3368
0.6-0.7	412
0.7-0.8	29
0.8-0.85	0
0.85-0.9	2
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8744	NPC330683
High Similarity	0.8744	NPC329567
Intermediate Similarity	0.75	NPC292265
Intermediate Similarity	0.75	NPC246140
Intermediate Similarity	0.75	NPC195787
Intermediate Similarity	0.75	NPC218733
Intermediate Similarity	0.75	NPC132874
Intermediate Similarity	0.75	NPC138615
Intermediate Similarity	0.75	NPC265642
Intermediate Similarity	0.7389	NPC316141

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Drug Structure

NPD4455 OpenBabel08211705262D 33 37 0 0 1 0 0 0 0 0999 V2000 -0.8358 1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 -0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4008 1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 -1.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 -1.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 1.4894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3843 -1.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 0.6461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0707 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6004 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 0.8432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 1.9762 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -2.2749 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 1.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -0.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 -0.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 -3.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4437 -1.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6004 -3.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 0.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 0.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 2.0776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4437 -3.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 26 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 21 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 6 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 6 1 6 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 27 2 0 0 0 0 18 30 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 1 1 6 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006802
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	419.17
ALogP	-1.0243
MLogP	2.78
XLogP	2.462
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	96.1
RO5 Violation	0