NPASS drugs

Drug Information

Drug ID:	NPD7283
Drug Name:
Molecular Formula:	C29H38N4O10
Canonical SMILES:	N[C@H](C(=O)O)CCCCNCN/C(=C/1C(=O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=O)C1=C(O)c3c([C@@]([C@H]1C2)(C)O)cccc3O)/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/h6-7,9,14-16,21,31-32,34-35,39,42-43H,4-5,8,10-12,30H2,1-3H3,(H,40,41)/b26-20-/t14-,15-,16-,21-,28+,29-/m0/s1
Standard InCHIKey:	UVGVZMXVTBRRTB-VLSZFCQSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7283

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	214
0.1-0.2	931
0.2-0.3	2786
0.3-0.4	7564
0.4-0.5	7291
0.5-0.6	11229
0.6-0.7	870
0.7-0.8	5
0.8-0.85	0
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	0.7553	NPC291305
Intermediate Similarity	0.7448	NPC295531
Intermediate Similarity	0.724	NPC469973
Intermediate Similarity	0.7191	NPC2672
Intermediate Similarity	0.7156	NPC313582
Remote Similarity	0.697	NPC329790
Remote Similarity	0.6946	NPC39528
Remote Similarity	0.6812	NPC96730
Remote Similarity	0.6804	NPC196243
Remote Similarity	0.6771	NPC276506

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Drug Structure

NPD7283 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 3.4033 -3.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -2.9474 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 2.5525 -4.4211 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 4.2542 -2.4561 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 2.5525 -5.4035 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 1.7017 -5.8947 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 3.4033 -5.8947 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 0.8508 -5.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -6.8772 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 3.4033 -6.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -5.4035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -0.9825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 0.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 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 3.4033 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -7.3684 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 6 0 0 0 15 21 1 0 0 0 0 15 29 1 6 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 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 23 1 0 0 0 0 21 33 1 1 0 0 0 22 35 1 0 0 0 0 23 36 2 0 0 0 0 24 29 1 0 0 0 0 24 37 2 0 0 0 0 25 29 1 0 0 0 0 25 38 2 0 0 0 0 26 32 1 0 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 1 0 0 0 28 42 1 0 0 0 0 29 43 1 1 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 34 48 1 0 0 0 0 35 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
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24757945
ChEBI
CAS Number

Drug Properties

Molecular Weight	602.26
ALogP	-5.4801
MLogP	3.11
XLogP	-1.181
HDA	13
HBD	9
Rotatable Bonds	20
TPSA	242.98
RO5 Violation	2