NPASS drugs

Drug Information

Drug ID:	NPD7520
Drug Name:
Molecular Formula:	C30H48O3
Canonical SMILES:	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O
Standard InCHI:	InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
Standard InCHIKey:	QGJZLNKBHJESQX-FZFNOLFKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7520

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	112
0.1-0.2	903
0.2-0.3	3673
0.3-0.4	11143
0.4-0.5	5307
0.5-0.6	3727
0.6-0.7	3526
0.7-0.8	1934
0.8-0.85	370
0.85-0.9	143
0.9-0.95	37
0.95-1	15

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	1.0	NPC264317
High Similarity	1.0	NPC294438
High Similarity	0.9875	NPC2783
High Similarity	0.9875	NPC12774
High Similarity	0.9753	NPC269360
High Similarity	0.9753	NPC33768
High Similarity	0.9753	NPC264005
High Similarity	0.9634	NPC474719
High Similarity	0.9634	NPC16377
High Similarity	0.9634	NPC471900

Showing 1 to 10 of 200 entries

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Drug Structure

NPD7520 OpenBabel08211712022D 35 39 0 0 1 0 0 0 0 0999 V2000 -5.7311 -0.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 -0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1199 1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -2.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 -2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 1.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 0.4746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6482 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6474 -0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4719 -2.3773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4725 0.4751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4730 2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 -1.4271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8243 0.4756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4728 1.4261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3261 -2.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 2.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 3.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -3.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 3.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 18 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 28 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 19 18 1 6 0 0 0 19 24 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 6 0 0 0 21 26 1 0 0 0 0 21 27 1 1 0 0 0 22 27 1 1 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 31 1 1 0 0 0 24 30 1 1 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 27 5 1 1 0 0 0 28 29 1 1 0 0 0 29 7 1 1 0 0 0 30 25 1 1 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014848
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	64971
ChEBI
CAS Number

Drug Properties

Molecular Weight	456.36
ALogP	2.3495
MLogP	4.43
XLogP	9.407
HDA	3
HBD	2
Rotatable Bonds	10
TPSA	57.53
RO5 Violation	1