NPASS drugs

Drug Information

Drug ID:	NPD6274
Drug Name:
Molecular Formula:	C25H29BrF2O7
Canonical SMILES:	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C
Standard InCHI:	InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15-,18+,20-,22-,23-,24-,25-/m0/s1
Standard InCHIKey:	YCISZOVUHXIOFY-HKXOFBAYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6274

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	174
0.1-0.2	934
0.2-0.3	3607
0.3-0.4	7301
0.4-0.5	8716
0.5-0.6	4746
0.6-0.7	4224
0.7-0.8	1167
0.8-0.85	18
0.85-0.9	1
0.9-0.95	2
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	0.9252	NPC2766
High Similarity	0.9065	NPC44063
High Similarity	0.8505	NPC144956
Intermediate Similarity	0.8491	NPC18509
Intermediate Similarity	0.8246	NPC43775
Intermediate Similarity	0.8198	NPC137657
Intermediate Similarity	0.8198	NPC235889
Intermediate Similarity	0.8182	NPC22388
Intermediate Similarity	0.8174	NPC71348
Intermediate Similarity	0.8167	NPC313528

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Drug Structure

NPD6274 OpenBabel08211709092D 36 39 0 0 1 0 0 0 0 0999 V2000 -3.8104 -4.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3612 -0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 -0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -1.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -3.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 -3.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4508 -0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8053 0.4649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8053 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 0.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4149 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4163 -2.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -0.9293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8053 0.4649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4160 -1.3942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2494 -0.0168 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -0.9518 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 -3.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 0.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -1.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 -2.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 -3.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -1.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 -2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 24 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 19 1 0 0 0 0 9 17 2 0 0 0 0 9 23 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 34 1 0 0 0 0 12 29 2 0 0 0 0 12 34 1 0 0 0 0 13 30 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 1 0 0 0 15 25 1 6 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 1 0 0 0 19 31 2 0 0 0 0 20 25 1 1 0 0 0 20 32 1 0 0 0 0 21 33 2 0 0 0 0 22 24 1 6 0 0 0 23 25 1 6 0 0 0 24 21 1 1 0 0 0 24 35 1 0 0 0 0 25 28 1 6 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001491
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	91667
ChEBI
CAS Number

Drug Properties

Molecular Weight	558.11
ALogP	1.0559
MLogP	3.11
XLogP	2.574
HDA	7
HBD	1
Rotatable Bonds	14
TPSA	106.97
RO5 Violation	0