NPASS drugs

Drug Information

Drug ID:	NPD7282
Drug Name:	Lymecycline
Molecular Formula:	C29H38N4O10
Canonical SMILES:	N[C@H](C(=O)O)CCCCNCN=C(C1=C(O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O)O
Standard InCHI:	InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1
Standard InCHIKey:	AHEVKYYGXVEWNO-UEPZRUIBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7282

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	217
0.1-0.2	950
0.2-0.3	2890
0.3-0.4	7749
0.4-0.5	7162
0.5-0.6	10358
0.6-0.7	1552
0.7-0.8	7
0.8-0.85	2
0.85-0.9	2
0.9-0.95	1
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	0.9253	NPC291305
High Similarity	0.8994	NPC295531
High Similarity	0.8771	NPC469973
Intermediate Similarity	0.8466	NPC39528
Intermediate Similarity	0.829	NPC96730
Intermediate Similarity	0.7857	NPC317727
Intermediate Similarity	0.7182	NPC476444
Intermediate Similarity	0.715	NPC313582
Intermediate Similarity	0.7073	NPC42286
Intermediate Similarity	0.7064	NPC252156

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Drug Structure

NPD7282 OpenBabel08211711362D 53 56 0 0 1 0 0 0 0 0999 V2000 1.8578 -2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -2.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -2.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8067 -2.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -0.9825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8067 -3.9298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2542 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -1.4737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5525 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6575 -4.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 -1.4737 0.0000 C 0 0 1 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 -5.9558 -4.4211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -1.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -2.4561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -3.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6575 -5.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 -1.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -5.4035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 -3.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -2.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -2.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -5.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 -2.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 2.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 9 17 2 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 2 0 0 0 0 13 28 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 1 0 0 0 15 21 1 0 0 0 0 15 29 1 1 0 0 0 16 8 1 6 0 0 0 16 27 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 6 0 0 0 22 35 2 0 0 0 0 23 36 1 0 0 0 0 24 29 1 0 0 0 0 24 37 1 0 0 0 0 25 29 1 0 0 0 0 25 38 2 0 0 0 0 26 32 2 3 0 0 0 26 39 1 0 0 0 0 27 40 2 0 0 0 0 27 41 1 0 0 0 0 28 1 1 6 0 0 0 28 42 1 0 0 0 0 29 43 1 6 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 34 47 1 0 0 0 0 36 48 1 0 0 0 0 37 49 1 0 0 0 0 39 50 1 0 0 0 0 41 51 1 0 0 0 0 42 52 1 0 0 0 0 43 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000881
DrugBank	DB00256
ChEMBL	CHEMBL2103929
IUPHAR/BPS
PharmaGKB	PA164747190
KEGG Drug	D06884
PubChem CID
ChEBI	59040
CAS Number	992-21-2

Drug Properties

Molecular Weight	602.26
ALogP	-6.3371
MLogP	3.11
XLogP	-1.995
HDA	13
HBD	9
Rotatable Bonds	21
TPSA	246.47
RO5 Violation	2