NPASS drugs

Drug Information

Drug ID:	NPD7944
Drug Name:	FR-113680
Molecular Formula:	C35H39N5O6
Canonical SMILES:	O=Cn1cc(c2c1cccc2)C[C@H](C(=N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccccc1)O)N=C([C@H]([C@H](O)C)N=C(O)C)O
Standard InCHI:	InChI=1S/C35H39N5O6/c1-23(42)32(36-24(2)43)34(45)37-29(19-27-21-40(22-41)31-17-11-10-16-28(27)31)33(44)38-30(18-25-12-6-4-7-13-25)35(46)39(3)20-26-14-8-5-9-15-26/h4-17,21-23,29-30,32,42H,18-20H2,1-3H3,(H,36,43)(H,37,45)(H,38,44)/t23-,29-,30+,32+/m1/s1
Standard InCHIKey:	WMFBGXXJQTWHFB-VOQLAZDYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7944

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	205
0.1-0.2	1147
0.2-0.3	6215
0.3-0.4	16893
0.4-0.5	3009
0.5-0.6	1571
0.6-0.7	1416
0.7-0.8	398
0.8-0.85	28
0.85-0.9	8
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	0.8944	NPC117244
High Similarity	0.8944	NPC473763
High Similarity	0.8756	NPC478157
High Similarity	0.8691	NPC478158
High Similarity	0.8691	NPC162860
High Similarity	0.8653	NPC75634
High Similarity	0.8586	NPC54420
High Similarity	0.8528	NPC281049
Intermediate Similarity	0.8427	NPC469938
Intermediate Similarity	0.8421	NPC475506

Showing 1 to 10 of 200 entries

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Drug Structure

NPD7944 OpenBabel08211712032D 50 53 0 0 1 0 0 0 0 0999 V2000 -5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -4.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8769 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -4.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -4.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0109 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8769 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0109 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 2.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6808 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6808 -1.2976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 3.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8147 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 4.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 1.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -0.2976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 -1.2976 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 1.4013 -1.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 5.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -0.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 4.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 6.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 2.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 39 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 28 2 0 0 0 0 17 31 2 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 27 2 0 0 0 0 21 40 1 0 0 0 0 22 40 1 0 0 0 0 22 41 2 0 0 0 0 23 1 1 1 0 0 0 23 32 1 0 0 0 0 23 42 1 0 0 0 0 24 36 2 3 0 0 0 24 43 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 29 19 1 6 0 0 0 29 33 1 0 0 0 0 29 37 1 0 0 0 0 30 18 1 1 0 0 0 30 35 1 0 0 0 0 30 38 1 0 0 0 0 31 40 1 0 0 0 0 32 34 1 6 0 0 0 32 36 1 0 0 0 0 33 38 2 3 0 0 0 33 44 1 0 0 0 0 34 37 2 3 0 0 0 34 45 1 0 0 0 0 35 39 1 0 0 0 0 35 46 2 0 0 0 0 42 47 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 0 0 0 0 45 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012313
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	625.29
ALogP	-2.2654
MLogP	4.1
XLogP	6.643
HDA	11
HBD	4
Rotatable Bonds	22
TPSA	160.31
RO5 Violation	3