NPASS drugs

Drug Information

Drug ID:	NPD7170
Drug Name:	AHR-16462B
Molecular Formula:	C29H27F2N
Canonical SMILES:	Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)Cc1ccc2c(c1)cccc2
Standard InCHI:	InChI=1S/C29H27F2N/c30-27-11-7-23(8-12-27)29(24-9-13-28(31)14-10-24)25-15-17-32(18-16-25)20-21-5-6-22-3-1-2-4-26(22)19-21/h1-14,19,25,29H,15-18,20H2
Standard InCHIKey:	MTXNLGFFZJZTIC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7170

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	483
0.1-0.2	2392
0.2-0.3	8657
0.3-0.4	13577
0.4-0.5	4839
0.5-0.6	848
0.6-0.7	81
0.7-0.8	11
0.8-0.85	2
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8462	NPC239854
Intermediate Similarity	0.8119	NPC470926
Intermediate Similarity	0.7714	NPC329430
Intermediate Similarity	0.7677	NPC104070
Intermediate Similarity	0.7568	NPC474695
Intermediate Similarity	0.7374	NPC315216
Intermediate Similarity	0.7374	NPC50063
Intermediate Similarity	0.7347	NPC245896
Intermediate Similarity	0.7347	NPC66270
Intermediate Similarity	0.7282	NPC258046

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Drug Structure

NPD7170 OpenBabel08211711362D 32 36 0 0 0 0 0 0 0 0999 V2000 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 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 -4.3301 -1.5000 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 -7.7942 0.5000 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 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 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 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 22 2 0 0 0 0 4 26 2 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 2 0 0 0 0 8 12 2 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 2 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 27 2 0 0 0 0 12 27 1 0 0 0 0 13 28 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 32 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013607
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	427.21
ALogP	0.1238
MLogP	4.32
XLogP	10.918
HDA	1
HBD	0
Rotatable Bonds	7
TPSA	3.24
RO5 Violation	1