NPASS drugs

Drug Information

Drug ID:	NPD7337
Drug Name:	IPI-926
Molecular Formula:	C29H48N2O3S
Canonical SMILES:	C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@@]1([C@@H]2C)CC[C@@H]2C(=C(C1)C)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)NS(=O)(=O)C
Standard InCHI:	InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1
Standard InCHIKey:	HZLFFNCLTRVYJG-WWGOJCOQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7337

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	74
0.1-0.2	828
0.2-0.3	11679
0.3-0.4	10868
0.4-0.5	6840
0.5-0.6	514
0.6-0.7	73
0.7-0.8	14
0.8-0.85	0
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	0.7563	NPC304646
Intermediate Similarity	0.7563	NPC28280
Intermediate Similarity	0.7521	NPC474459
Intermediate Similarity	0.7458	NPC474452
Intermediate Similarity	0.7436	NPC472313
Intermediate Similarity	0.7373	NPC79238
Intermediate Similarity	0.7203	NPC147835
Intermediate Similarity	0.7203	NPC253645
Intermediate Similarity	0.7203	NPC85001
Intermediate Similarity	0.7203	NPC95920

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Drug Structure

NPD7337 OpenBabel08211711362D 37 42 0 0 1 0 0 0 0 0999 V2000 -9.2404 8.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3950 2.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7414 3.9321 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 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 -4.6812 5.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6007 5.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8391 7.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6599 4.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4214 6.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8336 7.5192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0019 3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4324 4.8831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4152 4.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0029 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4324 6.5012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0202 5.6921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4813 5.1921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0147 5.7967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4813 6.1921 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 -9.6025 4.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 10 28 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 1 1 1 0 0 0 18 24 2 0 0 0 0 19 27 1 0 0 0 0 19 29 1 6 0 0 0 20 28 1 6 0 0 0 21 31 1 6 0 0 0 22 9 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 7 1 6 0 0 0 23 25 1 0 0 0 0 25 28 1 1 0 0 0 26 12 1 1 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 30 1 6 0 0 0 28 4 1 1 0 0 0 29 11 1 6 0 0 0 29 34 1 0 0 0 0 30 36 1 0 0 0 0 31 35 1 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 33 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002650; DIB014670
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25027363
ChEBI
CAS Number

Drug Properties

Molecular Weight	504.34
ALogP	0.694
MLogP	3.99
XLogP	5.649
HDA	5
HBD	2
Rotatable Bonds	7
TPSA	75.81
RO5 Violation	1