NPASS drugs

Drug Information

Drug ID:	NPD7495
Drug Name:	GE-20372A
Molecular Formula:	C30H41N7O7
Canonical SMILES:	O=C[C@@H](N=C([C@H](C(C)C)N=C([C@@H](N=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)O)CCCNC(=N)N)O)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C30H41N7O7/c1-18(2)25(27(41)34-21(17-38)15-19-7-4-3-5-8-19)37-26(40)23(9-6-14-33-29(31)32)35-30(44)36-24(28(42)43)16-20-10-12-22(39)13-11-20/h3-5,7-8,10-13,17-18,21,23-25,39H,6,9,14-16H2,1-2H3,(H,34,41)(H,37,40)(H,42,43)(H4,31,32,33)(H2,35,36,44)/t21-,23-,24-,25-/m0/s1
Standard InCHIKey:	DYNPEHYVIZVLIF-LFBFJMOVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7495

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	114
0.1-0.2	743
0.2-0.3	3081
0.3-0.4	9392
0.4-0.5	8376
0.5-0.6	8292
0.6-0.7	707
0.7-0.8	151
0.8-0.85	21
0.85-0.9	13
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
High Similarity	0.8981	NPC198254
High Similarity	0.8981	NPC274198
High Similarity	0.8861	NPC276506
High Similarity	0.8774	NPC469243
High Similarity	0.8767	NPC48202
High Similarity	0.8758	NPC196243
High Similarity	0.8654	NPC475544
High Similarity	0.8608	NPC223207
High Similarity	0.8553	NPC304074
High Similarity	0.8553	NPC290755

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Drug Structure

NPD7495 OpenBabel08211712022D 54 55 0 0 1 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 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 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 2 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 2 0 0 0 0 21 15 1 6 0 0 0 21 34 1 0 0 0 0 22 39 1 0 0 0 0 23 9 1 6 0 0 0 23 26 1 0 0 0 0 23 35 1 0 0 0 0 24 16 1 6 0 0 0 24 28 1 0 0 0 0 24 36 1 0 0 0 0 25 18 1 1 0 0 0 25 27 1 0 0 0 0 25 37 1 0 0 0 0 26 37 2 3 0 0 0 26 40 1 0 0 0 0 27 34 2 3 0 0 0 27 41 1 0 0 0 0 28 42 2 0 0 0 0 28 43 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 35 2 3 0 0 0 30 36 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 36 49 1 0 0 0 0 39 50 1 0 0 0 0 40 51 1 0 0 0 0 41 52 1 0 0 0 0 43 53 1 0 0 0 0 44 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007570
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	611.31
ALogP	-2.0948
MLogP	3.22
XLogP	2.679
HDA	13
HBD	9
Rotatable Bonds	27
TPSA	246.3
RO5 Violation	3