NPASS drugs

Drug Information

Drug ID:	NPD7637
Drug Name:	tisocalcitate
Molecular Formula:	C31H48O5
Canonical SMILES:	CC(OC(=O)C([C@@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)O)(C)C)C
Standard InCHI:	InChI=1S/C31H48O5/c1-19(2)36-29(35)30(5,6)28(34)15-10-20(3)25-13-14-26-22(9-8-16-31(25,26)7)11-12-23-17-24(32)18-27(33)21(23)4/h10-12,15,19-20,24-28,32-34H,4,8-9,13-14,16-18H2,1-3,5-7H3/b15-10+,22-11+,23-12-/t20-,24-,25-,26+,27+,28-,31-/m1/s1
Standard InCHIKey:	AUMBXYDXKLLKEK-BGMQPCSBSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7637

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	117
0.1-0.2	532
0.2-0.3	2432
0.3-0.4	4576
0.4-0.5	11695
0.5-0.6	5137
0.6-0.7	5489
0.7-0.8	909
0.8-0.85	3
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	0.8182	NPC320525
Intermediate Similarity	0.8068	NPC324772
Intermediate Similarity	0.8	NPC320548
Intermediate Similarity	0.798	NPC115899
Intermediate Similarity	0.7941	NPC473284
Intermediate Similarity	0.7895	NPC234335
Intermediate Similarity	0.7879	NPC266955
Intermediate Similarity	0.7879	NPC477521
Intermediate Similarity	0.7864	NPC472218
Intermediate Similarity	0.7864	NPC220155

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Drug Structure

NPD7637 OpenBabel08211712022D 39 41 0 0 1 0 0 0 0 0999 V2000 -0.6410 -4.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 -3.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -3.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3175 -1.6488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6702 -2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 -2.3920 0.0000 C 0 0 0 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 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 -1.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 -1.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -2.9272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 -2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 4 21 2 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 24 1 0 0 0 0 18 27 1 0 0 0 0 19 36 1 0 0 0 0 20 3 1 1 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 24 32 1 6 0 0 0 25 31 1 1 0 0 0 26 31 1 1 0 0 0 27 33 1 1 0 0 0 28 15 1 6 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 31 7 1 1 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015383
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.35
ALogP	1.2301
MLogP	4.32
XLogP	6.32
HDA	5
HBD	3
Rotatable Bonds	17
TPSA	86.99
RO5 Violation	1