NPASS drugs

Drug Information

Drug ID:	NPD7728
Drug Name:
Molecular Formula:	C32H43N5O4
Canonical SMILES:	CN[C@H](C(=N[C@H]1CN(CC[C@@H]2N(C1=O)[C@@H](CC2)C(=NC(c1ccccc1)c1ccccc1)O)C(=O)CC(C)C)O)C
Standard InCHI:	InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1
Standard InCHIKey:	LSXUTRRVVSPWDZ-MKKUMYSQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7728

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	120
0.1-0.2	733
0.2-0.3	4372
0.3-0.4	15580
0.4-0.5	7456
0.5-0.6	2072
0.6-0.7	423
0.7-0.8	119
0.8-0.85	15
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	0.8473	NPC71684
Intermediate Similarity	0.8385	NPC470546
Intermediate Similarity	0.8372	NPC470544
Intermediate Similarity	0.8321	NPC255447
Intermediate Similarity	0.8308	NPC470545
Intermediate Similarity	0.8258	NPC200964
Intermediate Similarity	0.8209	NPC6975
Intermediate Similarity	0.8195	NPC202521
Intermediate Similarity	0.8175	NPC473322
Intermediate Similarity	0.8175	NPC111428

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Drug Structure

NPD7728 OpenBabel08211712032D 44 47 0 0 1 0 0 0 0 0999 V2000 -3.0414 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7445 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -2.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7271 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1663 -0.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9841 0.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 -3.1886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6456 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7955 -1.6678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4059 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 -3.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 -0.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 -3.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 -2.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 -0.8723 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 -3.5881 -2.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 -4.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -1.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 -4.8916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -5.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 4 33 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 26 1 0 0 0 0 20 36 1 0 0 0 0 22 3 1 1 0 0 0 22 30 1 0 0 0 0 22 33 1 0 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 25 15 1 1 0 0 0 25 37 1 0 0 0 0 26 32 1 0 0 0 0 26 34 1 1 0 0 0 27 31 1 1 0 0 0 27 37 1 0 0 0 0 28 36 1 0 0 0 0 28 38 2 0 0 0 0 29 35 1 0 0 0 0 30 34 2 3 0 0 0 30 39 1 0 0 0 0 31 35 2 3 0 0 0 31 40 1 0 0 0 0 32 37 1 0 0 0 0 32 41 2 0 0 0 0 33 42 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002247; DNCL003447
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25022340
ChEBI
CAS Number

Drug Properties

Molecular Weight	561.33
ALogP	-2.6169
MLogP	3.99
XLogP	6.394
HDA	9
HBD	3
Rotatable Bonds	16
TPSA	117.83
RO5 Violation	1