NPASS drugs

Drug Information

Drug ID:	NPD5923
Drug Name:	Azd-6703
Molecular Formula:	C24H27N5O2
Canonical SMILES:	CN1CCN(CC1)c1ccc2c(c1)c(=O)n(cn2)c1cc(ccc1C)C(=NC1CC1)O
Standard InCHI:	InChI=1S/C24H27N5O2/c1-16-3-4-17(23(30)26-18-5-6-18)13-22(16)29-15-25-21-8-7-19(14-20(21)24(29)31)28-11-9-27(2)10-12-28/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3,(H,26,30)
Standard InCHIKey:	ZMAZXHICVRYLQN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5923

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	266
0.1-0.2	1804
0.2-0.3	8734
0.3-0.4	8355
0.4-0.5	8723
0.5-0.6	2662
0.6-0.7	293
0.7-0.8	50
0.8-0.85	2
0.85-0.9	1
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	0.8521	NPC471130
Intermediate Similarity	0.8402	NPC88970
Intermediate Similarity	0.8079	NPC471743
Intermediate Similarity	0.7968	NPC470787
Intermediate Similarity	0.7968	NPC472539
Intermediate Similarity	0.7968	NPC472540
Intermediate Similarity	0.7926	NPC472542
Intermediate Similarity	0.7926	NPC472541
Intermediate Similarity	0.7892	NPC471196
Intermediate Similarity	0.7892	NPC471195

Showing 1 to 10 of 200 entries

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Drug Structure

NPD5923 OpenBabel08211708292D 32 36 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.0000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 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 4.3301 -1.5000 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 -1.7321 -0.0000 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 -0.0000 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 -2.5981 -0.5000 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 3.4641 0.0000 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 1.7321 1.0000 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 -3.4641 -0.0000 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 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 25 2 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 0 0 0 0 23 26 2 3 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 24 31 2 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008856
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11373432
ChEBI
CAS Number

Drug Properties

Molecular Weight	417.22
ALogP	-0.672
MLogP	3.33
XLogP	3.252
HDA	7
HBD	1
Rotatable Bonds	7
TPSA	71.74
RO5 Violation	0