NPASS drugs

Drug Information

Drug ID:	NPD5980
Drug Name:	KT-95
Molecular Formula:	C24H29NO4S
Canonical SMILES:	CC(=O)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@H]1SC(=O)C)CC1CC1
Standard InCHI:	InChI=1S/C24H29NO4S/c1-13(26)28-19-7-5-16-11-18-17-6-8-20(30-14(2)27)23-24(17,21(16)22(19)29-23)9-10-25(18)12-15-3-4-15/h5,7,15,17-18,20,23H,3-4,6,8-12H2,1-2H3/t17-,18+,20+,23-,24-/m0/s1
Standard InCHIKey:	AWBIHEQMHXXWNX-KEESSRIGSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5980

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	287
0.1-0.2	1413
0.2-0.3	3464
0.3-0.4	8371
0.4-0.5	5550
0.5-0.6	9568
0.6-0.7	2174
0.7-0.8	51
0.8-0.85	6
0.85-0.9	5
0.9-0.95	1
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	0.9171	NPC311781
High Similarity	0.8912	NPC174783
High Similarity	0.8737	NPC67346
High Similarity	0.8643	NPC140577
High Similarity	0.8643	NPC43069
High Similarity	0.855	NPC97086
Intermediate Similarity	0.8458	NPC232533
Intermediate Similarity	0.8454	NPC214629
Intermediate Similarity	0.8382	NPC157958
Intermediate Similarity	0.8366	NPC243483

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Drug Structure

NPD5980 OpenBabel08211708292D 30 35 0 0 1 0 0 0 0 0999 V2000 0.7846 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 -2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6404 -2.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 -1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 -2.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 -1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 3.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 -1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -0.8801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0263 -0.4401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7397 1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 -1.7602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5019 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 -0.8801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5019 -0.4401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7885 -0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 3.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 -0.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 2.1998 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 0.0225 -2.2003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 26 2 0 0 0 0 13 28 1 0 0 0 0 14 27 2 0 0 0 0 14 30 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 1 0 0 0 18 11 1 6 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 6 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 1 0 0 0 23 29 1 0 0 0 0 24 9 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB011163
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	427.18
ALogP	0.0603
MLogP	3.44
XLogP	2.267
HDA	5
HBD	0
Rotatable Bonds	8
TPSA	81.14
RO5 Violation	0