NPASS drugs

Drug Information

Drug ID:	NPD6180
Drug Name:
Molecular Formula:	C25H24FN3O2
Canonical SMILES:	Fc1ccc2c(c1)c(c[nH]2)C1=CCN(CC1)CCCCN1C(=O)c2c(C1=O)cccc2
Standard InCHI:	InChI=1S/C25H24FN3O2/c26-18-7-8-23-21(15-18)22(16-27-23)17-9-13-28(14-10-17)11-3-4-12-29-24(30)19-5-1-2-6-20(19)25(29)31/h1-2,5-9,15-16,27H,3-4,10-14H2
Standard InCHIKey:	NECJNLXOJRDELU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6180

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	491
0.1-0.2	3671
0.2-0.3	11832
0.3-0.4	10764
0.4-0.5	1579
0.5-0.6	1252
0.6-0.7	918
0.7-0.8	356
0.8-0.85	22
0.85-0.9	4
0.9-0.95	1
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	0.9023	NPC470205
High Similarity	0.8778	NPC476460
High Similarity	0.8708	NPC308931
High Similarity	0.8708	NPC99939
High Similarity	0.858	NPC284775
Intermediate Similarity	0.8444	NPC477003
Intermediate Similarity	0.8306	NPC17059
Intermediate Similarity	0.8295	NPC471943
Intermediate Similarity	0.828	NPC304203
Intermediate Similarity	0.8272	NPC317701

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Drug Structure

NPD6180 OpenBabel08211709092D 32 36 0 0 0 0 0 0 0 0999 V2000 -3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0741 2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2820 1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 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 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3799 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1230 2.4563 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 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9151 3.4344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -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 -0.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3479 -1.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 28 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 27 1 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 24 30 2 0 0 0 0 25 29 1 0 0 0 0 25 31 2 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000988
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9888211
ChEBI
CAS Number

Drug Properties

Molecular Weight	417.19
ALogP	-0.6876
MLogP	3.55
XLogP	4.057
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	56.41
RO5 Violation	0