NPASS drugs

Drug Information

Drug ID:	NPD7097
Drug Name:	CDRI-97/78
Molecular Formula:	C28H36O8
Canonical SMILES:	O=C(OCC(Oc1ccc(cc1)C(=C)C1COC2(OO1)[C@@H]1C[C@@H]3C[C@H]2C[C@H](C1)C3)(C)C)CCC(=O)O
Standard InCHI:	InChI=1S/C28H36O8/c1-17(24-15-33-28(36-35-24)21-11-18-10-19(13-21)14-22(28)12-18)20-4-6-23(7-5-20)34-27(2,3)16-32-26(31)9-8-25(29)30/h4-7,18-19,21-22,24H,1,8-16H2,2-3H3,(H,29,30)/t18-,19+,21-,22+,24?,28?
Standard InCHIKey:	LKAAAECAYCDCQW-LGACBHCOSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7097

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	198
0.1-0.2	882
0.2-0.3	1979
0.3-0.4	4400
0.4-0.5	8296
0.5-0.6	4239
0.6-0.7	7943
0.7-0.8	2945
0.8-0.85	8
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	0.8239	NPC265335
Intermediate Similarity	0.8207	NPC471876
Intermediate Similarity	0.8102	NPC473993
Intermediate Similarity	0.8082	NPC474599
Intermediate Similarity	0.8056	NPC79372
Intermediate Similarity	0.8026	NPC160882
Intermediate Similarity	0.8014	NPC469367
Intermediate Similarity	0.8	NPC107197
Intermediate Similarity	0.7987	NPC471878
Intermediate Similarity	0.7987	NPC220282

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Drug Structure

NPD7097 OpenBabel08211711362D 37 41 0 0 1 0 0 0 0 0999 V2000 2.6025 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9416 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4408 1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4099 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5424 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 2.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8654 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 2.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 1.9168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3403 2.3509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 1.8808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8757 0.6535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2049 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.2774 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6749 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.2774 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1449 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6749 1.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8074 -0.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0724 1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0124 -0.5008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 20 2 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 15 33 1 0 0 0 0 16 27 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 10 1 1 0 0 0 19 10 1 6 0 0 0 21 28 1 1 0 0 0 22 28 1 6 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 34 1 0 0 0 0 28 33 1 0 0 0 0 28 36 1 0 0 0 0 30 37 1 0 0 0 0 35 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000279
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.24
ALogP	0.4499
MLogP	3.66
XLogP	5.151
HDA	7
HBD	1
Rotatable Bonds	13
TPSA	100.52
RO5 Violation	1