NPASS drugs

Drug Information

Drug ID:	NPD7302
Drug Name:	Omadacycline
Molecular Formula:	C29H40N4O7
Canonical SMILES:	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1=C2O)O)CNCC(C)(C)C)N(C)C)O)O)C
Standard InCHI:	InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1
Standard InCHIKey:	JEECQCWWSTZDCK-IQZGDKDPSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7302

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	276
0.1-0.2	1248
0.2-0.3	4404
0.3-0.4	8120
0.4-0.5	8323
0.5-0.6	7905
0.6-0.7	600
0.7-0.8	13
0.8-0.85	0
0.85-0.9	0
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	0.9355	NPC317727
Intermediate Similarity	0.7969	NPC291305
Intermediate Similarity	0.7927	NPC469973
Intermediate Similarity	0.7766	NPC295531
Intermediate Similarity	0.7343	NPC39528
Intermediate Similarity	0.7282	NPC471778
Intermediate Similarity	0.7245	NPC474814
Intermediate Similarity	0.7245	NPC112336
Intermediate Similarity	0.7204	NPC96730
Intermediate Similarity	0.7157	NPC126676

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Drug Structure

NPD7302 OpenBabel08211711362D 47 50 0 0 1 0 0 0 0 0999 V2000 -7.6414 3.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8120 2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3022 3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 -2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 -2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -0.9804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0943 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2452 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -1.4706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2452 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 2.9412 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 3.3962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 1.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -2.4510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -2.4510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 -1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 -2.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 1.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 2.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 33 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 28 1 0 0 0 0 12 31 1 0 0 0 0 13 8 1 6 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 6 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 1 0 0 0 22 34 1 0 0 0 0 23 35 2 0 0 0 0 24 36 1 0 0 0 0 25 29 1 0 0 0 0 25 37 1 0 0 0 0 26 29 1 0 0 0 0 26 38 2 0 0 0 0 27 30 2 0 0 0 0 27 39 1 0 0 0 0 29 40 1 1 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 34 43 1 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 39 46 1 0 0 0 0 40 47 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	556.29
ALogP	-1.0809
MLogP	3.44
XLogP	2.252
HDA	10
HBD	7
Rotatable Bonds	19
TPSA	177.65
RO5 Violation	1