NPASS drugs

Drug Information

Drug ID:	NPD3188
Drug Name:	Clindamycin Phosphate
Molecular Formula:	C18H34ClN2O8PS
Canonical SMILES:	CCC[C@H]1CN([C@@H](C1)C(=N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)[C@@H](Cl)C)O)C
Standard InCHI:	InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1
Standard InCHIKey:	UFUVLHLTWXBHGZ-MGZQPHGTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3188

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	62
0.1-0.2	4603
0.2-0.3	17566
0.3-0.4	7463
0.4-0.5	983
0.5-0.6	210
0.6-0.7	1
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9307	NPC314387
Intermediate Similarity	0.8447	NPC313821
Remote Similarity	0.6053	NPC470284
Remote Similarity	0.5982	NPC325723
Remote Similarity	0.5968	NPC475637
Remote Similarity	0.5912	NPC470651
Remote Similarity	0.5912	NPC470655
Remote Similarity	0.5897	NPC208537
Remote Similarity	0.5897	NPC270005
Remote Similarity	0.5852	NPC50520
Remote Similarity	0.5841	NPC476523
Remote Similarity	0.5833	NPC473597
Remote Similarity	0.5798	NPC470283
Remote Similarity	0.5784	NPC238646
Remote Similarity	0.5769	NPC475127
Remote Similarity	0.5769	NPC473419
Remote Similarity	0.5769	NPC475715
Remote Similarity	0.5686	NPC233034
Remote Similarity	0.5673	NPC254617
Remote Similarity	0.5673	NPC474469
Remote Similarity	0.5673	NPC34291
Remote Similarity	0.5673	NPC74555
Remote Similarity	0.5673	NPC195165
Remote Similarity	0.5673	NPC126664
Remote Similarity	0.5673	NPC306763
Remote Similarity	0.5673	NPC266242
Remote Similarity	0.566	NPC477200

Drug Structure

NPD3188 OpenBabel08211702562D 36 37 0 0 1 0 0 0 0 0999 V2000 -9.1339 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1836 -3.8849 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 -8.5461 -0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5516 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -2.1636 0.0000 C 0 0 0 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 -7.1449 -1.2976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -2.5000 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 -0.8660 -1.5000 0.0000 C 0 0 2 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 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -2.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 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 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 -2.5981 -1.5000 0.0000 O 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 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 1 5 1 0 0 0 0 3 21 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 2 1 1 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 6 1 6 0 0 0 11 17 1 1 0 0 0 11 21 1 0 0 0 0 12 20 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 1 0 0 0 14 16 1 0 0 0 0 14 23 1 1 0 0 0 15 12 1 1 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 6 0 0 0 17 20 2 3 0 0 0 17 24 1 0 0 0 0 18 28 1 0 0 0 0 18 31 1 6 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 30 1 0 0 0 0 25 35 1 0 0 0 0 26 30 1 0 0 0 0 26 36 1 0 0 0 0 27 30 2 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	504.15
ALogP	-0.4078
MLogP	2.01
XLogP	0.398
HDA	10
HBD	5
Rotatable Bonds	19
TPSA	187.39
RO5 Violation	0