NPASS drugs

Drug Information

Drug ID:	NPD6701
Drug Name:
Molecular Formula:	C26H45NO7S
Canonical SMILES:	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=NCCS(=O)(=O)O)O)C)C)O)C
Standard InCHI:	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
Standard InCHIKey:	WBWWGRHZICKQGZ-HZAMXZRMSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6701

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	51
0.1-0.2	1574
0.2-0.3	14062
0.3-0.4	8089
0.4-0.5	4699
0.5-0.6	2045
0.6-0.7	336
0.7-0.8	22
0.8-0.85	5
0.85-0.9	1
0.9-0.95	1
0.95-1	5

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	NPC159390
High Similarity	1.0	NPC133995
High Similarity	1.0	NPC247891
High Similarity	0.9762	NPC283751
High Similarity	0.9643	NPC320478
High Similarity	0.9302	NPC317363
High Similarity	0.8571	NPC478053
Intermediate Similarity	0.8022	NPC321340
Intermediate Similarity	0.8022	NPC270957
Intermediate Similarity	0.8022	NPC323958

Showing 1 to 10 of 200 entries

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Drug Structure

NPD6701 OpenBabel08211710072D 40 43 0 0 1 0 0 0 0 0999 V2000 5.8867 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3061 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 -4.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8874 -5.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2872 -2.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3056 -2.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2877 -4.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -5.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3421 -2.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -2.5490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3061 -4.2487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7783 -3.3987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8867 -3.3987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3596 -4.2487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8329 -3.3981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8329 -5.0992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3600 -2.5481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9434 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3418 -4.2487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8150 -3.3981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8689 -3.3987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4528 -0.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7599 -3.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3418 -5.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8689 -1.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -2.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9639 -2.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6453 -6.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 -1.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -2.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 1.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 1 1 1 0 0 0 15 18 1 0 0 0 0 16 25 1 1 0 0 0 17 28 1 1 0 0 0 18 26 1 6 0 0 0 19 24 1 0 0 0 0 19 26 1 6 0 0 0 20 24 1 0 0 0 0 20 25 1 6 0 0 0 21 24 1 0 0 0 0 21 29 1 1 0 0 0 22 26 1 1 0 0 0 22 30 1 0 0 0 0 23 27 2 3 0 0 0 23 31 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 35 1 0 0 0 0 32 40 1 0 0 0 0 33 35 2 0 0 0 0 34 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003471
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6675
ChEBI
CAS Number

Drug Properties

Molecular Weight	515.29
ALogP	-1.0507
MLogP	3.33
XLogP	3.189
HDA	8
HBD	5
Rotatable Bonds	15
TPSA	156.03
RO5 Violation	0