NPASS drugs

Drug Information

Drug ID:	NPD3300
Drug Name:	Incyclinide
Molecular Formula:	C19H17NO7
Canonical SMILES:	OC(=N)C1=C(O)C[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)Cc2c(C1=O)c(O)ccc2)O
Standard InCHI:	InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21-22,24,27H,4-6H2,(H2,20,26)/t8-,9-,19-/m0/s1
Standard InCHIKey:	ZXFCRFYULUUSDW-OWXODZSWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3300

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	187
0.1-0.2	1075
0.2-0.3	2131
0.3-0.4	5937
0.4-0.5	7703
0.5-0.6	5904
0.6-0.7	6926
0.7-0.8	1014
0.8-0.85	13
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	0.8447	NPC291305
Intermediate Similarity	0.8395	NPC469973
Intermediate Similarity	0.8193	NPC295531
Intermediate Similarity	0.8156	NPC471530
Intermediate Similarity	0.8125	NPC58685
Intermediate Similarity	0.8085	NPC3224
Intermediate Similarity	0.8085	NPC231774
Intermediate Similarity	0.8085	NPC306765
Intermediate Similarity	0.8085	NPC1991
Intermediate Similarity	0.8071	NPC310540

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Drug Structure

NPD3300 OpenBabel08211703112D 33 36 0 0 1 0 0 0 0 0999 V2000 5.0557 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 0.0000 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 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 3.3705 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2131 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -0.0000 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 0.0000 0.0000 C 0 0 0 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 0.8426 0.4865 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 -2.5279 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5279 1.4595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 1.4595 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 2.5279 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 1.9459 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 -2.5279 -2.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 1.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 0.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 2.4324 0.0000 H 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 7 1 0 0 0 0 3 10 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 4 1 1 0 0 0 8 13 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 23 2 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 6 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	371.10
ALogP	-2.5627
MLogP	2.67
XLogP	2.072
HDA	7
HBD	6
Rotatable Bonds	6
TPSA	159.14
RO5 Violation	1