NPASS drugs

Drug Information

Drug ID:	NPD7113
Drug Name:
Molecular Formula:	C28H38N4O6
Canonical SMILES:	O=C([C@@H]1CO1)CCCCC[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@@H](N=C(C(N=C1O)(C)C)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C28H38N4O6/c1-28(2)27(37)30-20(16-18-10-5-3-6-11-18)26(36)32-15-9-13-21(32)25(35)29-19(24(34)31-28)12-7-4-8-14-22(33)23-17-38-23/h3,5-6,10-11,19-21,23H,4,7-9,12-17H2,1-2H3,(H,29,35)(H,30,37)(H,31,34)/t19-,20-,21+,23-/m0/s1
Standard InCHIKey:	SGYJGGKDGBXCNY-QXUYBEEESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7113

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	92
0.1-0.2	571
0.2-0.3	2209
0.3-0.4	11146
0.4-0.5	14209
0.5-0.6	2071
0.6-0.7	395
0.7-0.8	144
0.8-0.85	35
0.85-0.9	17
0.9-0.95	0
0.95-1	1

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	0.9921	NPC248283
High Similarity	0.8741	NPC471264
High Similarity	0.8741	NPC471265
High Similarity	0.8682	NPC6975
High Similarity	0.8676	NPC92784
High Similarity	0.8676	NPC476133
High Similarity	0.8676	NPC178662
High Similarity	0.8676	NPC98424
High Similarity	0.8676	NPC470884
High Similarity	0.8633	NPC5620

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Drug Structure

NPD7113 OpenBabel08211711362D 41 44 0 0 1 0 0 0 0 0999 V2000 1.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 -1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 -0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 -1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 -2.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 -0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -4.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6780 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -4.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -2.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9709 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3660 -2.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -3.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9368 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2297 -0.3307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.3660 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 1.0000 -3.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9028 -0.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -3.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 -3.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 0.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 -0.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 1.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -4.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -0.0517 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 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 14 22 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 19 12 1 1 0 0 0 19 24 1 0 0 0 0 19 29 1 0 0 0 0 20 16 1 1 0 0 0 20 26 1 0 0 0 0 20 30 1 0 0 0 0 21 13 1 6 0 0 0 21 25 1 0 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 23 22 1 6 0 0 0 23 38 1 0 0 0 0 24 31 2 3 0 0 0 24 34 1 0 0 0 0 25 29 2 3 0 0 0 25 35 1 0 0 0 0 26 32 1 0 0 0 0 26 36 2 0 0 0 0 27 28 1 0 0 0 0 27 30 2 3 0 0 0 27 37 1 0 0 0 0 28 31 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 37 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000132
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	124134
ChEBI
CAS Number

Drug Properties

Molecular Weight	526.28
ALogP	-2.9394
MLogP	3.44
XLogP	3.736
HDA	10
HBD	3
Rotatable Bonds	14
TPSA	147.68
RO5 Violation	0