NPASS drugs

Drug Information

Drug ID:	NPD7262
Drug Name:	SUN-N8075
Molecular Formula:	C29H36FN3O2
Canonical SMILES:	O[C@@H](CN1CCN(CC1)c1ccc(cc1)Cc1ccc(cc1)F)COc1cc(C)c(c(c1C)C)N
Standard InCHI:	InChI=1S/C29H36FN3O2/c1-20-16-28(21(2)22(3)29(20)31)35-19-27(34)18-32-12-14-33(15-13-32)26-10-6-24(7-11-26)17-23-4-8-25(30)9-5-23/h4-11,16,27,34H,12-15,17-19,31H2,1-3H3/t27-/m0/s1
Standard InCHIKey:	BNGQNTZNOYCZSU-MHZLTWQESA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7262

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	280
0.1-0.2	1354
0.2-0.3	5838
0.3-0.4	6899
0.4-0.5	8011
0.5-0.6	7350
0.6-0.7	1083
0.7-0.8	72
0.8-0.85	3
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	0.8177	NPC285941
Intermediate Similarity	0.8162	NPC276674
Intermediate Similarity	0.8162	NPC33902
Intermediate Similarity	0.7979	NPC320088
Intermediate Similarity	0.7946	NPC190461
Intermediate Similarity	0.7819	NPC249405
Intermediate Similarity	0.7749	NPC474904
Intermediate Similarity	0.772	NPC78284
Intermediate Similarity	0.7672	NPC179704
Intermediate Similarity	0.7656	NPC312531

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Drug Structure

NPD7262 OpenBabel08211711362D 38 41 0 0 1 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 10.3923 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 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 9.5263 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 0.8660 -1.5000 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 10.3923 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 1 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 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 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 2 0 0 0 0 5 9 2 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 2 0 0 0 0 7 11 2 0 0 0 0 7 24 1 0 0 0 0 8 25 2 0 0 0 0 9 25 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 28 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 32 1 0 0 0 0 19 27 1 0 0 0 0 19 35 1 0 0 0 0 20 29 2 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 26 33 1 0 0 0 0 27 18 1 1 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 31 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016617
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	477.28
ALogP	1.5432
MLogP	3.99
XLogP	5.728
HDA	4
HBD	2
Rotatable Bonds	14
TPSA	61.96
RO5 Violation	1