NPASS drugs

Drug Information

Drug ID:	NPD7118
Drug Name:
Molecular Formula:	C28H39N7O9
Canonical SMILES:	O[C@H]1C[C@@H](N(C1)C(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccc(cc1)O)N=C(O)C)C(=NCC(=N[C@@H](C(=NCC(=N)O)O)C)O)O
Standard InCHI:	InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1
Standard InCHIKey:	GFJRASPBQLDRRY-TWTQBQJDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7118

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	124
0.1-0.2	771
0.2-0.3	2931
0.3-0.4	9378
0.4-0.5	9362
0.5-0.6	7317
0.6-0.7	697
0.7-0.8	248
0.8-0.85	40
0.85-0.9	19
0.9-0.95	3
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	0.932	NPC262166
High Similarity	0.906	NPC56685
High Similarity	0.902	NPC241794
High Similarity	0.8933	NPC261934
High Similarity	0.8933	NPC202198
High Similarity	0.8933	NPC5194
High Similarity	0.879	NPC302597
High Similarity	0.8742	NPC328494
High Similarity	0.8725	NPC16188
High Similarity	0.8693	NPC476268

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Drug Structure

NPD7118 OpenBabel08211711362D 52 54 0 0 1 0 0 0 0 0999 V2000 5.4338 -2.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 -2.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9171 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 -1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2553 -0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7473 -5.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 -3.1215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6007 -2.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6081 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5644 -1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9608 -1.2869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7226 0.1810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6609 -5.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -1.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 -4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 -1.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4699 -5.3362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6428 -4.5227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -1.9013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -2.7147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 -2.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -0.1280 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 -3.9097 -3.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5425 -1.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7654 -6.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -1.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 -4.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -2.0823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 -1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -1.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3834 -5.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -4.6753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8515 -2.3265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 1.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6790 -7.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 -0.1379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 -5.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -3.0768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 30 1 0 0 0 0 13 24 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 1 1 6 0 0 0 15 25 1 0 0 0 0 15 32 1 0 0 0 0 16 33 2 3 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 1 0 0 0 20 10 1 6 0 0 0 20 27 1 0 0 0 0 20 33 1 0 0 0 0 21 28 1 6 0 0 0 21 34 1 0 0 0 0 22 26 1 6 0 0 0 22 35 1 0 0 0 0 23 29 2 0 0 0 0 23 39 1 0 0 0 0 24 32 2 3 0 0 0 24 40 1 0 0 0 0 25 30 2 3 0 0 0 25 41 1 0 0 0 0 26 31 2 3 0 0 0 26 42 1 0 0 0 0 27 34 1 0 0 0 0 27 43 2 0 0 0 0 28 35 1 0 0 0 0 28 44 2 0 0 0 0 29 45 1 0 0 0 0 36 46 1 0 0 0 0 37 47 1 0 0 0 0 38 48 1 0 0 0 0 39 49 1 0 0 0 0 40 50 1 0 0 0 0 41 51 1 0 0 0 0 42 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011818
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	617.28
ALogP	-4.3978
MLogP	2.78
XLogP	-1.367
HDA	15
HBD	8
Rotatable Bonds	23
TPSA	255.52
RO5 Violation	3