NPASS drugs

Drug Information

Drug ID:	NPD5686
Drug Name:	Ribociclib
Molecular Formula:	C23H30N8O
Canonical SMILES:	CN(C(=O)c1cc2c(n1C1CCCC1)nc(=Nc1ccc(cn1)N1CCNCC1)[nH]c2)C
Standard InCHI:	InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)
Standard InCHIKey:	RHXHGRAEPCAFML-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5686

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	710
0.1-0.2	10820
0.2-0.3	13466
0.3-0.4	2446
0.4-0.5	1488
0.5-0.6	1352
0.6-0.7	561
0.7-0.8	45
0.8-0.85	2
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	0.8122	NPC314281
Intermediate Similarity	0.8122	NPC40530
Intermediate Similarity	0.7759	NPC472260
Intermediate Similarity	0.7647	NPC270834
Intermediate Similarity	0.7644	NPC210123
Intermediate Similarity	0.75	NPC54214
Intermediate Similarity	0.7447	NPC16659
Intermediate Similarity	0.7435	NPC476527
Intermediate Similarity	0.7427	NPC177996
Intermediate Similarity	0.7427	NPC147983

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Drug Structure

NPD5686 OpenBabel08211708292D 34 38 0 0 0 0 0 0 0 0999 V2000 -4.9049 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 -2.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 -1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -1.0691 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 -0.7601 0.0000 C 0 0 0 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 -2.4049 1.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 1.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 21 1 0 0 0 0 17 31 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 31 1 0 0 0 0 22 29 1 0 0 0 0 22 32 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 3 0 0 0 23 28 1 0 0 0 0 24 33 1 0 0 0 0 26 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001419
DrugBank	DB11730
ChEMBL	CHEMBL3545110
IUPHAR/BPS	7383
PharmaGKB
KEGG Drug
PubChem CID	44631912
ChEBI
CAS Number	1211441-98-3

Drug Properties

Molecular Weight	434.25
ALogP	-3.3232
MLogP	3
XLogP	1.875
HDA	9
HBD	2
Rotatable Bonds	7
TPSA	90.15
RO5 Violation	0