NPASS drugs

Drug Information

Drug ID:	NPD4493
Drug Name:	DX-619
Molecular Formula:	C21H24FN3O4
Canonical SMILES:	COc1c(ccc2c1n(cc(c2=O)C(=O)O)[C@@H]1C[C@@H]1F)N1CC[C@H](C1)C1(N)CC1
Standard InCHI:	InChI=1S/C21H24FN3O4/c1-29-19-15(24-7-4-11(9-24)21(23)5-6-21)3-2-12-17(19)25(16-8-14(16)22)10-13(18(12)26)20(27)28/h2-3,10-11,14,16H,4-9,23H2,1H3,(H,27,28)/t11-,14+,16-/m1/s1
Standard InCHIKey:	ZLICIITZJTYKAQ-DIOULYMOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4493

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	261
0.1-0.2	1567
0.2-0.3	6214
0.3-0.4	6493
0.4-0.5	11097
0.5-0.6	4657
0.6-0.7	563
0.7-0.8	36
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.855	NPC329567
High Similarity	0.855	NPC330683
Intermediate Similarity	0.7788	NPC478075
Intermediate Similarity	0.7573	NPC218733
Intermediate Similarity	0.7573	NPC132874
Intermediate Similarity	0.7573	NPC265642
Intermediate Similarity	0.7573	NPC138615
Intermediate Similarity	0.7571	NPC246140
Intermediate Similarity	0.7571	NPC195787
Intermediate Similarity	0.7488	NPC5630

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4493 OpenBabel08211705262D 32 36 0 0 1 0 0 0 0 0999 V2000 -0.8426 1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2414 -0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8133 0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 1.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9104 0.3273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8426 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4865 1.8156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5279 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8426 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8457 0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 2.3021 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4499 1.0128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 0.0000 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 -0.0000 -2.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -2.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 1.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0218 1.7999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -1.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 21 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 4 1 6 0 0 0 11 21 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 6 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 8 1 6 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 19 29 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002367
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.18
ALogP	-1.7814
MLogP	2.89
XLogP	2.466
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	96.1
RO5 Violation	0